2-[1-(2,2-difluoroethyl)piperidin-4-yl]acetic acid

• ChemBase ID: 283585
• Molecular Formular: C9H15F2NO2
• Molecular Mass: 207.2177064
• Monoisotopic Mass: 207.10708517
• SMILES: N1(CC(F)F)CCC(CC(=O)O)CC1
• Canonical SMILES: FC(CN1CCC(CC1)CC(=O)O)F
• InChI: InChI=1S/C9H15F2NO2/c10-8(11)6-12-3-1-7(2-4-12)5-9(13)14/h7-8H,1-6H2,(H,13,14)
• InChIKey: DFUVQEJYNQRCES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2,2-difluoroethyl)piperidin-4-yl]acetic acid
• IUPAC Traditional name: [1-(2,2-difluoroethyl)piperidin-4-yl]acetic acid
• Synonyms: 2-[1-(2,2-difluoroethyl)piperidin-4-yl]acetic acid

Database IDs

• MDL Number: MFCD11215380
• PubChem SID: 180669116
• PubChem CID: 45602095

CALCULATED PROPERTIES

• Acid pKa: 4.2277904
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8963266
• LogD (pH = 7.4): -1.993003
• Log P: -0.8771548
• Molar Refractivity: 47.5055 cm^3
• Polarizability: 18.225895 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.382

Product Information

• Purity: 95%