(4-(4-[Bis(4-fluorophenyl)methyl]piperazin-1-yl)phenyl)methanol - ≥95% , CAS No.914349-62-5

CAS: 914349-62-5 Cat. No.: B188199 Molecular Weight: 394.5 PubChem CID: 45036864

GRADE & PURITY ≥95%

Synonyms

4-{4-[bis-(4-Fluorophenyl)methyl]piperazinyl}benzyl alcohol | 4-{4-[Bis(4-fluorophenyl)methyl]piperazinyl}benzyl alcohol | (4-{4-[BIS(4-FLUOROPHENYL)METHYL]PIPERAZIN-1-YLPHENYL)METHANOL | [4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]phenyl]methanol | D

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4-{4-[bis-(4-Fluorophenyl)methyl]piperazinyl}benzyl alcohol | 4-{4-[Bis(4-fluorophenyl)methyl]piperazinyl}benzyl alcohol | (4-{4-[BIS(4-FLUOROPHENYL)METHYL]PIPERAZIN-1-YLPHENYL)METHANOL | [4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]phenyl]methanol | D

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CN(CCN1C2=CC=C(C=C2)CO)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F
• IUPAC Name: [4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]phenyl]methanol
• InChIKey: PHLQLSLUCRCQMI-UHFFFAOYSA-N
• INCHI: 1S/C24H24F2N2O/c25-21-7-3-19(4-8-21)24(20-5-9-22(26)10-6-20)28-15-13-27(14-16-28)23-11-1-18(17-29)2-12-23/h1-12,24,29H,13-17H2
• Isomeric SMILES: C1CN(CCN1C2=CC=C(C=C2)CO)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F
• PubChem CID: 45036864
• Molecular Weight: 394.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Phenylpiperazines N-arylpiperazines Dialkylarylamines Benzyl alcohols Aniline and substituted anilines N-alkylpiperazines Fluorobenzenes Aralkylamines Aryl fluorides Trialkylamines Azacyclic compounds Primary alcohols Organofluorides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylmethane - Phenylpiperazine - N-arylpiperazine - Benzyl alcohol - Aniline or substituted anilines - Dialkylarylamine - Fluorobenzene - Halobenzene - Aralkylamine - N-alkylpiperazine - Aryl fluoride - Aryl halide - 1,4-diazinane - Piperazine - Tertiary amine - Tertiary aliphatic amine - Organoheterocyclic compound - Azacycle - Alcohol - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Amine - Primary alcohol - Aromatic alcohol - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 394.500 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 394.186 Da
• Monoisotopic Mass: 394.186 Da
• Topological Polar Surface Area: 26.700 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 453.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1