Canonical Smiles	C(CCI)CC(F)(F)F
IUPAC Name	1,1,1-trifluoro-5-iodopentane
InChIKey	MEEXEEFLZJDBEV-UHFFFAOYSA-N
INCHI	1S/C5H8F3I/c6-5(7,8)3-1-2-4-9/h1-4H2
Isomeric SMILES	C(CCI)CC(F)(F)F
PubChem CID	2769660
Molecular Weight	252.02

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

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✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

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📊 Datasheet

Quick-reference summary of product specifications and applications.

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🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

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Advanced Data

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organohalogen compounds
  - Class Organoiodides

Kingdom	Organic compounds
Superclass	Organohalogen compounds
Class	Organoiodides
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Organoiodides
Alternative Parents	Organofluorides Hydrocarbon derivatives Alkyl iodides Alkyl fluorides
Molecular Framework	Aliphatic acyclic compounds
Substituents	Hydrocarbon derivative - Organoiodide - Organofluoride - Alkyl iodide - Alkyl halide - Alkyl fluoride - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as organoiodides. These are compounds containing a chemical bond between a carbon atom and an iodine atom.
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

3D Structure

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	252.020 g/mol
XLogP3	3.900
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	251.962 Da
Monoisotopic Mass	251.962 Da
Topological Polar Surface Area	0.000 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	69.100
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

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