2-[2-(difluoromethyl)cyclohexyl]benzoic acid

C14H16F2O2 — CID 115047308

IUPAC2-[2-(difluoromethyl)cyclohexyl]benzoic acid
SMILESO=C(O)c1ccccc1C1CCCCC1C(F)F
InChIInChI=1S/C14H16F2O2/c15-13(16)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(17)18/h2,4,6,8-9,11,13H,1,3,5,7H2,(H,17,18)
InChIKeyWMIKTYLGKKOHGS-UHFFFAOYSA-N
MW254.28 g/mol
LogP3.92
Rot. Bonds3

About 2-[2-(difluoromethyl)cyclohexyl]benzoic acid

2-[2-(difluoromethyl)cyclohexyl]benzoic acid (PubChem CID 115047308) has the molecular formula C14H16F2O2 and a molecular weight of 254.28 g/mol. Its IUPAC name is 2-[2-(difluoromethyl)cyclohexyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(difluoromethyl)cyclohexyl]benzoic acid
PubChem CID115047308
Molecular FormulaC14H16F2O2
Molecular Weight254.28 g/mol
Exact Mass254.11
IUPAC Name2-[2-(difluoromethyl)cyclohexyl]benzoic acid
SMILESO=C(O)c1ccccc1C1CCCCC1C(F)F
InChIInChI=1S/C14H16F2O2/c15-13(16)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(17)18/h2,4,6,8-9,11,13H,1,3,5,7H2,(H,17,18)
InChIKeyWMIKTYLGKKOHGS-UHFFFAOYSA-N
XLogP3.92
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 ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-(2-fluorocyclopropyl)benzoic acid
CID 115015568
2-[(4R,5R)-5-(2-carboxyphenyl)dithian-4-yl]benzoic acid
CID 172826121
3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;phthalic acid
CID 160620159
2-(2-bicyclo[2.2.1]hept-5-enyl)benzoic acid
CID 23025177
3-cyclopentylphthalic acid;phthalic acid
CID 70581040
2-(1-cyclohexylethyl)benzoic acid
CID 115038988
2-(1-hydroxypiperidin-4-yl)benzoic acid
CID 19784857
2-(4-aminocycloheptyl)benzoic acid
CID 115039628
5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indole-4-carboxylic acid
CID 84694597
cyclohexylcyclohexane;2-hydroxybenzoic acid
CID 70398658
2-(dioxolan-4-yl)benzoic acid
CID 87618299
2-(9H-fluoren-9-yl)benzoic acid
CID 12794496

Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethyl)cyclohexyl]benzoic acid?
The IUPAC name of 2-[2-(difluoromethyl)cyclohexyl]benzoic acid (CID 115047308) is 2-[2-(difluoromethyl)cyclohexyl]benzoic acid.
What is the SMILES notation for 2-[2-(difluoromethyl)cyclohexyl]benzoic acid?
The canonical SMILES for 2-[2-(difluoromethyl)cyclohexyl]benzoic acid is O=C(O)c1ccccc1C1CCCCC1C(F)F.
What is the InChIKey of 2-[2-(difluoromethyl)cyclohexyl]benzoic acid?
The InChIKey is WMIKTYLGKKOHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2O2/c15-13(16)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(17)18/h2,4,6,8-9,11,13H,1,3,5,7H2,(H,17,18).
What are the key properties of 2-[2-(difluoromethyl)cyclohexyl]benzoic acid?
2-[2-(difluoromethyl)cyclohexyl]benzoic acid has a molecular weight of 254.28 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethyl)cyclohexyl]benzoic acid is sourced from PubChem (CID 115047308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).