1-[2-chloro-2-[2-(trifluoromethyl)cyclohexyl]ethyl]-2,3-difluorobenzene

C15H16ClF5 — CID 104622698

IUPAC1-[2-chloro-2-[2-(trifluoromethyl)cyclohexyl]ethyl]-2,3-difluorobenzene
SMILESFc1cccc(CC(Cl)C2CCCCC2C(F)(F)F)c1F
InChIInChI=1S/C15H16ClF5/c16-12(8-9-4-3-7-13(17)14(9)18)10-5-1-2-6-11(10)15(19,20)21/h3-4,7,10-12H,1-2,5-6,8H2
InChIKeyZLOVIVPMSSSMPD-UHFFFAOYSA-N
MW326.74 g/mol
LogP5.48
Rot. Bonds3

About 1-[2-chloro-2-[2-(trifluoromethyl)cyclohexyl]ethyl]-2,3-difluorobenzene

1-[2-chloro-2-[2-(trifluoromethyl)cyclohexyl]ethyl]-2,3-difluorobenzene (PubChem CID 104622698) has the molecular formula C15H16ClF5 and a molecular weight of 326.74 g/mol. Its IUPAC name is 1-[2-chloro-2-[2-(trifluoromethyl)cyclohexyl]ethyl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[2-chloro-2-[2-(trifluoromethyl)cyclohexyl]ethyl]-2,3-difluorobenzene
PubChem CID104622698
Molecular FormulaC15H16ClF5
Molecular Weight326.74 g/mol
Exact Mass326.09
IUPAC Name1-[2-chloro-2-[2-(trifluoromethyl)cyclohexyl]ethyl]-2,3-difluorobenzene
SMILESFc1cccc(CC(Cl)C2CCCCC2C(F)(F)F)c1F
InChIInChI=1S/C15H16ClF5/c16-12(8-9-4-3-7-13(17)14(9)18)10-5-1-2-6-11(10)15(19,20)21/h3-4,7,10-12H,1-2,5-6,8H2
InChIKeyZLOVIVPMSSSMPD-UHFFFAOYSA-N
XLogP5.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.74
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[2-chloro-2-[2-(trifluoromethyl)cyclohexyl]ethyl]-2,3-difluorobenzene 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

2-(2,3-difluorophenyl)-1-[2-(trifluoromethyl)cyclohexyl]ethanol
CID 104622655
2-(2,3-difluorophenyl)-1-[2-(trifluoromethyl)cyclohexyl]ethanamine
CID 104622298
2-(3-chloro-2-fluorophenyl)-1-[2-(trifluoromethyl)cyclohexyl]ethanol
CID 102867474
2-(2-fluorophenyl)-N-methyl-1-[2-(trifluoromethyl)cyclohexyl]ethanamine
CID 104622284
2-(5-chloro-2-fluorophenyl)-1-[2-(trifluoromethyl)cyclohexyl]ethanol
CID 103053363
[1-cyclohexyl-3-(2,3-difluorophenyl)propan-2-yl]hydrazine
CID 105296152
1-(2-bromo-3-cyclobutylpropyl)-2,3-difluorobenzene
CID 103166558
2-chloro-2-cyclopropyl-N-[(2,3-difluorophenyl)methyl]ethanamine
CID 65029705
1,3-bis(2,3-difluorophenyl)propan-2-ol
CID 115788900
2-(2-chloro-5-fluorophenyl)-1-[2-(trifluoromethyl)cyclohexyl]ethanol
CID 102623125
2-(2,3-difluorophenyl)-1-(2,2-dimethylcyclohexyl)ethanamine
CID 107179648
[2-[(2,3-difluorophenyl)methyl]cycloheptyl]methanamine
CID 81010182

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-2-[2-(trifluoromethyl)cyclohexyl]ethyl]-2,3-difluorobenzene?
The IUPAC name of 1-[2-chloro-2-[2-(trifluoromethyl)cyclohexyl]ethyl]-2,3-difluorobenzene (CID 104622698) is 1-[2-chloro-2-[2-(trifluoromethyl)cyclohexyl]ethyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-[2-chloro-2-[2-(trifluoromethyl)cyclohexyl]ethyl]-2,3-difluorobenzene?
The canonical SMILES for 1-[2-chloro-2-[2-(trifluoromethyl)cyclohexyl]ethyl]-2,3-difluorobenzene is Fc1cccc(CC(Cl)C2CCCCC2C(F)(F)F)c1F.
What is the InChIKey of 1-[2-chloro-2-[2-(trifluoromethyl)cyclohexyl]ethyl]-2,3-difluorobenzene?
The InChIKey is ZLOVIVPMSSSMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF5/c16-12(8-9-4-3-7-13(17)14(9)18)10-5-1-2-6-11(10)15(19,20)21/h3-4,7,10-12H,1-2,5-6,8H2.
What are the key properties of 1-[2-chloro-2-[2-(trifluoromethyl)cyclohexyl]ethyl]-2,3-difluorobenzene?
1-[2-chloro-2-[2-(trifluoromethyl)cyclohexyl]ethyl]-2,3-difluorobenzene has a molecular weight of 326.74 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-2-[2-(trifluoromethyl)cyclohexyl]ethyl]-2,3-difluorobenzene is sourced from PubChem (CID 104622698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).