Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Benzenoids
Clase	Benzene and substituted derivatives
Subclass	Halobenzenes
Intermediate Tree Nodes	Not available
Direct Parent	Fluorobenzenes
Alternative Parents	N-substituted imidazoles Aryl fluorides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Fluorobenzene - N-substituted imidazole - Aryl halide - Aryl fluoride - Heteroaromatic compound - Imidazole - Azole - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organohalogen compound - Aromatic heteromonocyclic compound
Descripción	This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a benzene ring.
External Descriptors	Not available
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

Estructura 3D

Objetivos asociados (humanos)

CYP11B2 Tchem Cytochrome P450 11B2, mitochondrial (2 Activities)

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CYP11B1 Tclin Cytochrome P450 11B1, mitochondrial (2 Activities)

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CYP19A1 Tclin Aromatase (1 Activities)

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Certificados (CoA, COO, BSE/TSE y tabla de análisis)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Propiedades químicas y físicas

Peso molecular	176.190 g/mol
XLogP3	1.700
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	176.075 Da
Monoisotopic Mass	176.075 Da
Topological Polar Surface Area	17.800 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	155.000
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

Calculadoras de soluciones

Determine the necessary mass, volume, or concentration for preparing a solution.

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Reseñas

Sonrisas canónicas	C1=CC(=CC=C1CN2C=CN=C2)F
IUPAC Name	1-[(4-fluorophenyl)methyl]imidazole
InChIKey	LOHJXVMUYVDWOW-UHFFFAOYSA-N
INCHI	1S/C10H9FN2/c11-10-3-1-9(2-4-10)7-13-6-5-12-8-13/h1-6,8H,7H2
Isómeros SMILES	C1=CC(=CC=C1CN2C=CN=C2)F
PubChem CID	12229388
Peso molecular	176.19

1-(4-fluorobenzyl)-1H-imidazole , CAS No.56643-73-3

Specifications