2,4-difluoro-5-(2-methylpropanamido)benzoic acid

• ChemBase ID: 281404
• Molecular Formular: C11H11F2NO3
• Molecular Mass: 243.2067464
• Monoisotopic Mass: 243.07069966
• SMILES: c1(cc(NC(=O)C(C)C)c(cc1F)F)C(=O)O
• Canonical SMILES: CC(C(=O)Nc1cc(C(=O)O)c(cc1F)F)C
• InChI: InChI=1S/C11H11F2NO3/c1-5(2)10(15)14-9-3-6(11(16)17)7(12)4-8(9)13/h3-5H,1-2H3,(H,14,15)(H,16,17)
• InChIKey: ZGVYKILXYSAKML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-difluoro-5-(2-methylpropanamido)benzoic acid
• IUPAC Traditional name: 2,4-difluoro-5-(2-methylpropanamido)benzoic acid
• Synonyms: 2,4-difluoro-5-(2-methylpropanamido)benzoic acid

Database IDs

• MDL Number: MFCD12567870
• PubChem SID: 180666935
• PubChem CID: 54595422

CALCULATED PROPERTIES

• Acid pKa: 3.3065436
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.22082137
• LogD (pH = 7.4): -1.0272518
• Log P: 2.397465
• Molar Refractivity: 57.8114 cm^3
• Polarizability: 20.803938 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233 - 235°C
• Hydrophobicity(logP): 1.524

Product Information

• Purity: 95%