(1R,3S,4R)-3,4-difluorocyclohexane-1-carboxylic acid

• ChemBase ID: 167395
• Molecular Formular: C7H10F2O2
• Molecular Mass: 164.1499064
• Monoisotopic Mass: 164.064886
• SMILES: [C@H]1([C@@H](CC[C@H](C1)C(=O)O)F)F
• Canonical SMILES: F[C@@H]1CC[C@H](C[C@@H]1F)C(=O)O
• InChI: InChI=1S/C7H10F2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h4-6H,1-3H2,(H,10,11)/t4-,5-,6+/m1/s1
• InChIKey: ACODYIZFZMALSQ-PBXRRBTRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,4R)-3,4-difluorocyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1R,3S,4R)-3,4-difluorocyclohexane-1-carboxylic acid
• Synonyms: (1R,3S,4R)-rel-3,4-Difluorocyclohexanecarboxylic Acid; (1R,3S,4R)-rel-3,4-Difluorocyclohexanoic Acid; (1R,3S,4R)-rel-3,4-Difluorocyclohexylcarboxylic Acid; (1R,3S,4R)-rel-3,4-Difluorocyclohexane-1-carboxylic Acid

Database IDs

• PubChem SID: 162261528
• PubChem CID: 71316068

CALCULATED PROPERTIES

• Acid pKa: 4.3650455
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.04679381
• LogD (pH = 7.4): -1.7039814
• Log P: 1.2107179
• Molar Refractivity: 33.4927 cm^3
• Polarizability: 13.113521 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D445675

A di-substituted cyclohexane carboxylic acid.