4-bromo-1-fluoro-1-(trifluoromethyl)cyclohexane

C7H9BrF4 — CID 84737631

IUPAC4-bromo-1-fluoro-1-(trifluoromethyl)cyclohexane
SMILESFC(F)(F)C1(F)CCC(Br)CC1
InChIInChI=1S/C7H9BrF4/c8-5-1-3-6(9,4-2-5)7(10,11)12/h5H,1-4H2
InChIKeyPRMKINIUXHOVLL-UHFFFAOYSA-N
MW249.04 g/mol
LogP3.59
Rot. Bonds

About 4-bromo-1-fluoro-1-(trifluoromethyl)cyclohexane

4-bromo-1-fluoro-1-(trifluoromethyl)cyclohexane (PubChem CID 84737631) has the molecular formula C7H9BrF4 and a molecular weight of 249.04 g/mol. Its IUPAC name is 4-bromo-1-fluoro-1-(trifluoromethyl)cyclohexane.

Molecular Properties

Compound Name4-bromo-1-fluoro-1-(trifluoromethyl)cyclohexane
PubChem CID84737631
Molecular FormulaC7H9BrF4
Molecular Weight249.04 g/mol
Exact Mass247.98
IUPAC Name4-bromo-1-fluoro-1-(trifluoromethyl)cyclohexane
SMILESFC(F)(F)C1(F)CCC(Br)CC1
InChIInChI=1S/C7H9BrF4/c8-5-1-3-6(9,4-2-5)7(10,11)12/h5H,1-4H2
InChIKeyPRMKINIUXHOVLL-UHFFFAOYSA-N
XLogP3.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.04
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-bromo-1-fluoro-1-(trifluoromethyl)cyclohexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-1-(trifluoromethyl)cyclopentan-1-ol
CID 84736355
1-[4-fluoro-4-(trifluoromethyl)cyclohexyl]propan-2-one
CID 84735782
1-[4-fluoro-4-(trifluoromethyl)cyclohexyl]propan-2-amine
CID 84735871
4-[4-fluoro-4-(trifluoromethyl)cyclohexyl]-N-methylbutan-2-amine
CID 84737988
1,4,7,10-tetrabromocyclododecane
CID 101410229
2-[3-fluoro-3-(trifluoromethyl)cyclohexyl]acetic acid
CID 84735978
3-[bromo(difluoro)methyl]-3-fluorocyclohexan-1-amine
CID 107140639
3-[3-fluoro-3-(trifluoromethyl)cyclohexyl]-N-methylpropan-1-amine
CID 84737013
9-bromo-3-azaspiro[5.5]undecane
CID 177171896
3-[3-fluoro-3-(trifluoromethyl)cyclohexyl]-2,2-dimethylpropanoic acid
CID 84738712
1-tert-butyl-1-fluorocyclohexane
CID 13144920
5-fluoro-5-(trifluoromethyl)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 115020913

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-fluoro-1-(trifluoromethyl)cyclohexane?
The IUPAC name of 4-bromo-1-fluoro-1-(trifluoromethyl)cyclohexane (CID 84737631) is 4-bromo-1-fluoro-1-(trifluoromethyl)cyclohexane.
What is the SMILES notation for 4-bromo-1-fluoro-1-(trifluoromethyl)cyclohexane?
The canonical SMILES for 4-bromo-1-fluoro-1-(trifluoromethyl)cyclohexane is FC(F)(F)C1(F)CCC(Br)CC1.
What is the InChIKey of 4-bromo-1-fluoro-1-(trifluoromethyl)cyclohexane?
The InChIKey is PRMKINIUXHOVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrF4/c8-5-1-3-6(9,4-2-5)7(10,11)12/h5H,1-4H2.
What are the key properties of 4-bromo-1-fluoro-1-(trifluoromethyl)cyclohexane?
4-bromo-1-fluoro-1-(trifluoromethyl)cyclohexane has a molecular weight of 249.04 g/mol, XLogP of 3.59, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-fluoro-1-(trifluoromethyl)cyclohexane is sourced from PubChem (CID 84737631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).