1-amino-4,4-difluorocyclohexane-1-carboxylic acid

• ChemBase ID: 281945
• Molecular Formular: C7H11F2NO2
• Molecular Mass: 179.1645464
• Monoisotopic Mass: 179.07578504
• SMILES: C1(C(=O)O)(CCC(CC1)(F)F)N
• Canonical SMILES: OC(=O)C1(N)CCC(CC1)(F)F
• InChI: InChI=1S/C7H11F2NO2/c8-7(9)3-1-6(10,2-4-7)5(11)12/h1-4,10H2,(H,11,12)
• InChIKey: QKHFDEBCLOAUQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-4,4-difluorocyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-amino-4,4-difluorocyclohexane-1-carboxylic acid
• Synonyms: 1-amino-4,4-difluorocyclohexane-1-carboxylic acid

Database IDs

• MDL Number: MFCD16547765
• PubChem SID: 180667476
• PubChem CID: 47003603

CALCULATED PROPERTIES

• Acid pKa: 2.1165679
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8958122
• LogD (pH = 7.4): -1.8972311
• Log P: -1.8957534
• Molar Refractivity: 37.6532 cm^3
• Polarizability: 14.633178 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.309

Product Information

• Purity: 95%