3-[(3,4-difluorophenyl)formamido]propanoic acid

• ChemBase ID: 279715
• Molecular Formular: C10H9F2NO3
• Molecular Mass: 229.1801664
• Monoisotopic Mass: 229.05504959
• SMILES: C(=O)(c1cc(c(cc1)F)F)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNC(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C10H9F2NO3/c11-7-2-1-6(5-8(7)12)10(16)13-4-3-9(14)15/h1-2,5H,3-4H2,(H,13,16)(H,14,15)
• InChIKey: NZWSUUOSVVLIPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3,4-difluorophenyl)formamido]propanoic acid
• IUPAC Traditional name: 3-[(3,4-difluorophenyl)formamido]propanoic acid
• Synonyms: 3-[(3,4-difluorobenzoyl)amino]propanoic acid

Database IDs

• MDL Number: MFCD08444810
• PubChem SID: 164335625
• PubChem CID: 16228246

CALCULATED PROPERTIES

• Acid pKa: 3.4292483
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0116394
• LogD (pH = 7.4): -2.347379
• Log P: 1.0479621
• Molar Refractivity: 51.2499 cm^3
• Polarizability: 18.844366 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.21

Product Information

• Purity: 95%