2-(4,4-difluorocyclohexyl)acetic acid

• ChemBase ID: 797743
• Molecular Formular: C8H12F2O2
• Molecular Mass: 178.1764864
• Monoisotopic Mass: 178.08053606
• SMILES: C(C(=O)O)C1CCC(CC1)(F)F
• Canonical SMILES: OC(=O)CC1CCC(CC1)(F)F
• InChI: InChI=1S/C8H12F2O2/c9-8(10)3-1-6(2-4-8)5-7(11)12/h6H,1-5H2,(H,11,12)
• InChIKey: MQIZLGQPDADKKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,4-difluorocyclohexyl)acetic acid
• IUPAC Traditional name: (4,4-difluorocyclohexyl)acetic acid
• Synonyms: (4,4-Difluoro-cyclohexyl)-acetic acid

Database IDs

• CAS Number: 915030-40-9

CALCULATED PROPERTIES

• Acid pKa: 4.460415
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.48949292
• LogD (pH = 7.4): -1.2750969
• Log P: 1.5656142
• Molar Refractivity: 39.0168 cm^3
• Polarizability: 14.907481 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%