6-(2,2-dimethylpropanamido)-2,3-difluorobenzoic acid

• ChemBase ID: 93516
• Molecular Formular: C12H13F2NO3
• Molecular Mass: 257.2333264
• Monoisotopic Mass: 257.08634972
• SMILES: Fc1ccc(c(c1F)C(=O)O)NC(=O)C(C)(C)C
• Canonical SMILES: OC(=O)c1c(ccc(c1F)F)NC(=O)C(C)(C)C
• InChI: InChI=1S/C12H13F2NO3/c1-12(2,3)11(18)15-7-5-4-6(13)9(14)8(7)10(16)17/h4-5H,1-3H3,(H,15,18)(H,16,17)
• InChIKey: KNCVGCGLFIHUST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,2-dimethylpropanamido)-2,3-difluorobenzoic acid
• IUPAC Traditional name: 6-(2,2-dimethylpropanamido)-2,3-difluorobenzoic acid
• Synonyms: 6-[(2,2-Dimethylpropanoyl)amino]-2,3-difluorobenzoic acid

Database IDs

• MDL Number: MFCD04035654
• PubChem SID: 162080201
• PubChem CID: 2783368

CALCULATED PROPERTIES

• Acid pKa: 2.4580636
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.68350405
• LogD (pH = 7.4): 0.09048976
• Log P: 3.6034794
• Molar Refractivity: 62.3124 cm^3
• Polarizability: 22.609417 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Air Sensitive