2-[(2-chloro-6-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid

C15H18ClFO2 — CID 81021366

IUPAC2-[(2-chloro-6-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(C(=O)O)C(Cc2c(F)cccc2Cl)C1
InChIInChI=1S/C15H18ClFO2/c1-9-5-6-11(15(18)19)10(7-9)8-12-13(16)3-2-4-14(12)17/h2-4,9-11H,5-8H2,1H3,(H,18,19)
InChIKeyOIEJRMCACNJZQZ-UHFFFAOYSA-N
MW284.76 g/mol
LogP4.16
Rot. Bonds3

About 2-[(2-chloro-6-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid

2-[(2-chloro-6-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid (PubChem CID 81021366) has the molecular formula C15H18ClFO2 and a molecular weight of 284.76 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
PubChem CID81021366
Molecular FormulaC15H18ClFO2
Molecular Weight284.76 g/mol
Exact Mass284.10
IUPAC Name2-[(2-chloro-6-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(C(=O)O)C(Cc2c(F)cccc2Cl)C1
InChIInChI=1S/C15H18ClFO2/c1-9-5-6-11(15(18)19)10(7-9)8-12-13(16)3-2-4-14(12)17/h2-4,9-11H,5-8H2,1H3,(H,18,19)
InChIKeyOIEJRMCACNJZQZ-UHFFFAOYSA-N
XLogP4.16
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 ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(2-chlorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 81020551
2-[(2,6-difluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 114935138
2-[(5-chloro-2-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 103051728
2-[(4-chlorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 81021533
2-[(2-chloro-6-fluorophenyl)methyl-methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974416
2-[(3-bromo-2-methylcyclopentyl)methyl]-1-chloro-3-fluorobenzene
CID 64909046
1-chloro-2-[(3-chloro-2-methylcyclopentyl)methyl]-3-fluorobenzene
CID 64907735
2-[(2,5-difluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 81020545
2-[(2-chloro-6-fluorophenyl)methyl]cyclobutan-1-amine
CID 81014810
2-[(2-chloro-4-methylphenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 106870915
cis-(1R,3S)-3-[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]cyclopentane-1-carboxylic acid
CID 171912650
N-[(2-chloro-6-fluorophenyl)methyl]-3-methylcyclopentan-1-amine
CID 115652971

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid (CID 81021366) is 2-[(2-chloro-6-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid is CC1CCC(C(=O)O)C(Cc2c(F)cccc2Cl)C1.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is OIEJRMCACNJZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFO2/c1-9-5-6-11(15(18)19)10(7-9)8-12-13(16)3-2-4-14(12)17/h2-4,9-11H,5-8H2,1H3,(H,18,19).
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid?
2-[(2-chloro-6-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 284.76 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 81021366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).