1-[(2-chloro-5-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid

C15H18ClFO2 — CID 102621060

IUPAC1-[(2-chloro-5-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(Cc2cc(F)ccc2Cl)(C(=O)O)CC1
InChIInChI=1S/C15H18ClFO2/c1-10-4-6-15(7-5-10,14(18)19)9-11-8-12(17)2-3-13(11)16/h2-3,8,10H,4-7,9H2,1H3,(H,18,19)
InChIKeyZQHOQVMCWFJCFY-UHFFFAOYSA-N
MW284.76 g/mol
LogP4.30
Rot. Bonds3

About 1-[(2-chloro-5-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid

1-[(2-chloro-5-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid (PubChem CID 102621060) has the molecular formula C15H18ClFO2 and a molecular weight of 284.76 g/mol. Its IUPAC name is 1-[(2-chloro-5-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chloro-5-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
PubChem CID102621060
Molecular FormulaC15H18ClFO2
Molecular Weight284.76 g/mol
Exact Mass284.10
IUPAC Name1-[(2-chloro-5-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(Cc2cc(F)ccc2Cl)(C(=O)O)CC1
InChIInChI=1S/C15H18ClFO2/c1-10-4-6-15(7-5-10,14(18)19)9-11-8-12(17)2-3-13(11)16/h2-3,8,10H,4-7,9H2,1H3,(H,18,19)
InChIKeyZQHOQVMCWFJCFY-UHFFFAOYSA-N
XLogP4.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.76
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1-[(2-chloro-5-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid 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

1-[(2,4-difluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid
CID 65401902
1-[(2,4-difluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 65394534
1-[(5-fluoro-2-methylphenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid
CID 105375889
1-[(2,4-difluorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid
CID 65423928
1-[(2,5-difluorophenyl)methyl]cyclobutane-1-carboxylic acid
CID 65195023
1-[(3-bromo-5-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 79711478
1-[(5-chlorothiophen-2-yl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 65393039
1-[(2-chloro-5-fluorophenyl)methyl]-3-methylcyclohexan-1-amine
CID 102617497
4-[(2,5-difluorophenyl)methyl]piperidine-4-carboxylic acid
CID 55178571
1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 107353715
1-[(2-bromo-4-fluorophenyl)methyl]-3-methylcyclohexane-1-carboxylic acid
CID 65393451
1-[(4-chloro-3-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 107889008

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-5-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(2-chloro-5-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid (CID 102621060) is 1-[(2-chloro-5-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(2-chloro-5-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(2-chloro-5-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid is CC1CCC(Cc2cc(F)ccc2Cl)(C(=O)O)CC1.
What is the InChIKey of 1-[(2-chloro-5-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is ZQHOQVMCWFJCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFO2/c1-10-4-6-15(7-5-10,14(18)19)9-11-8-12(17)2-3-13(11)16/h2-3,8,10H,4-7,9H2,1H3,(H,18,19).
What are the key properties of 1-[(2-chloro-5-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid?
1-[(2-chloro-5-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 284.76 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-5-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 102621060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).