4-[(2,4-difluorophenyl)formamido]butanoic acid

• ChemBase ID: 251218
• Molecular Formular: C11H11F2NO3
• Molecular Mass: 243.2067464
• Monoisotopic Mass: 243.07069966
• SMILES: c1(c(cc(cc1)F)F)C(=O)NCCCC(=O)O
• Canonical SMILES: OC(=O)CCCNC(=O)c1ccc(cc1F)F
• InChI: InChI=1S/C11H11F2NO3/c12-7-3-4-8(9(13)6-7)11(17)14-5-1-2-10(15)16/h3-4,6H,1-2,5H2,(H,14,17)(H,15,16)
• InChIKey: NNCYCANQJMAAAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2,4-difluorophenyl)formamido]butanoic acid
• IUPAC Traditional name: 4-[(2,4-difluorophenyl)formamido]butanoic acid
• Synonyms: 4-[(2,4-difluorobenzoyl)amino]butanoic acid

Database IDs

• MDL Number: MFCD09388779
• PubChem SID: 164307128
• PubChem CID: 16226844

CALCULATED PROPERTIES

• Acid pKa: 3.5462158
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6105859
• LogD (pH = 7.4): -2.0244415
• Log P: 1.3366233
• Molar Refractivity: 56.0049 cm^3
• Polarizability: 20.645706 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.226

Product Information

• Purity: 95%