5,5-difluoroazepane-4-carboxylic acid

• ChemBase ID: 277788
• Molecular Formular: C7H11F2NO2
• Molecular Mass: 179.1645464
• Monoisotopic Mass: 179.07578504
• SMILES: C1(C(C(=O)O)CCNCC1)(F)F
• Canonical SMILES: OC(=O)C1CCNCCC1(F)F
• InChI: InChI=1S/C7H11F2NO2/c8-7(9)2-4-10-3-1-5(7)6(11)12/h5,10H,1-4H2,(H,11,12)
• InChIKey: DNBMFMQDVKYORS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-difluoroazepane-4-carboxylic acid
• IUPAC Traditional name: 5,5-difluoroazepane-4-carboxylic acid
• Synonyms: 5,5-difluoroazepane-4-carboxylic acid

Database IDs

• MDL Number: MFCD19686530
• PubChem SID: 164333698
• PubChem CID: 54594754

CALCULATED PROPERTIES

• Acid pKa: 3.913541
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9180553
• LogD (pH = 7.4): -1.9101527
• Log P: -1.9096075
• Molar Refractivity: 37.4401 cm^3
• Polarizability: 14.633341 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.007

Product Information

• Purity: 95%