2-[(2,3-difluorophenyl)methyl]cyclohexane-1-carboxylic acid

C14H16F2O2 — CID 81009415

IUPAC2-[(2,3-difluorophenyl)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1Cc1cccc(F)c1F
InChIInChI=1S/C14H16F2O2/c15-12-7-3-5-10(13(12)16)8-9-4-1-2-6-11(9)14(17)18/h3,5,7,9,11H,1-2,4,6,8H2,(H,17,18)
InChIKeyWMVJBUTVWBVVSF-UHFFFAOYSA-N
MW254.28 g/mol
LogP3.40
Rot. Bonds3

About 2-[(2,3-difluorophenyl)methyl]cyclohexane-1-carboxylic acid

2-[(2,3-difluorophenyl)methyl]cyclohexane-1-carboxylic acid (PubChem CID 81009415) has the molecular formula C14H16F2O2 and a molecular weight of 254.28 g/mol. Its IUPAC name is 2-[(2,3-difluorophenyl)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(2,3-difluorophenyl)methyl]cyclohexane-1-carboxylic acid
PubChem CID81009415
Molecular FormulaC14H16F2O2
Molecular Weight254.28 g/mol
Exact Mass254.11
IUPAC Name2-[(2,3-difluorophenyl)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1Cc1cccc(F)c1F
InChIInChI=1S/C14H16F2O2/c15-12-7-3-5-10(13(12)16)8-9-4-1-2-6-11(9)14(17)18/h3,5,7,9,11H,1-2,4,6,8H2,(H,17,18)
InChIKeyWMVJBUTVWBVVSF-UHFFFAOYSA-N
XLogP3.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(2-chlorophenyl)methyl]cyclohexane-1-carboxylic acid
CID 81008869
[2-[(2,3-difluorophenyl)methyl]cycloheptyl]methanamine
CID 81010182
2-[(2,3-difluorophenyl)methyl]cyclopentan-1-amine
CID 61381585
cis-(1R,2S)-2-benzylcyclohexane-1-carboxylic acid
CID 71363465
2-[(4-chloro-2-fluorophenyl)methyl]cyclopentane-1-carboxylic acid
CID 114862572
1-[(2,3-difluorophenyl)methyl]piperidine-2-carboxylic acid
CID 43659073
N-[[2-[(2,3-difluorophenyl)methyl]cyclohexyl]methyl]propan-1-amine
CID 81028870
2-(quinolin-4-ylmethyl)cyclohexane-1-carboxylic acid
CID 81007961
4-[(2,3-difluorophenyl)methyl]thiolan-3-ol
CID 83190277
2-(2,3-difluorophenyl)acetic acid;hydrochloride
CID 172702403
(3S)-1-[2-(2,3-difluorophenyl)acetyl]piperidine-3-carboxylic acid
CID 81126045
cis-(1S,2R)-2-(pyridin-4-ylmethyl)cyclohexane-1-carboxylic acid
CID 57247235

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-difluorophenyl)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(2,3-difluorophenyl)methyl]cyclohexane-1-carboxylic acid (CID 81009415) is 2-[(2,3-difluorophenyl)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(2,3-difluorophenyl)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(2,3-difluorophenyl)methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCCCC1Cc1cccc(F)c1F.
What is the InChIKey of 2-[(2,3-difluorophenyl)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is WMVJBUTVWBVVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2O2/c15-12-7-3-5-10(13(12)16)8-9-4-1-2-6-11(9)14(17)18/h3,5,7,9,11H,1-2,4,6,8H2,(H,17,18).
What are the key properties of 2-[(2,3-difluorophenyl)methyl]cyclohexane-1-carboxylic acid?
2-[(2,3-difluorophenyl)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 254.28 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-difluorophenyl)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 81009415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).