2-[(2,2-difluoroethyl)carbamoyl]acetic acid

• ChemBase ID: 248642
• Molecular Formular: C5H7F2NO3
• Molecular Mass: 167.1107864
• Monoisotopic Mass: 167.03939953
• SMILES: C(C(=O)NCC(F)F)C(=O)O
• Canonical SMILES: FC(CNC(=O)CC(=O)O)F
• InChI: InChI=1S/C5H7F2NO3/c6-3(7)2-8-4(9)1-5(10)11/h3H,1-2H2,(H,8,9)(H,10,11)
• InChIKey: GVBOVDLZAFVZPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,2-difluoroethyl)carbamoyl]acetic acid
• IUPAC Traditional name: 2-[(2,2-difluoroethyl)carbamoyl]acetic acid
• Synonyms: 2-[(2,2-difluoroethyl)carbamoyl]acetic acid

Database IDs

• PubChem SID: 164304552
• PubChem CID: 71758546

CALCULATED PROPERTIES

• Acid pKa: 3.6293144
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3151195
• LogD (pH = 7.4): -3.78068
• Log P: -0.44804808
• Molar Refractivity: 30.2671 cm^3
• Polarizability: 11.66232 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.332

Product Information

• Purity: 95%