2-fluoro-6-(2-methylpropanamido)benzoic acid

• ChemBase ID: 274820
• Molecular Formular: C11H12FNO3
• Molecular Mass: 225.2162832
• Monoisotopic Mass: 225.08012147
• SMILES: c1(c(NC(=O)C(C)C)cccc1F)C(=O)O
• Canonical SMILES: CC(C(=O)Nc1cccc(c1C(=O)O)F)C
• InChI: InChI=1S/C11H12FNO3/c1-6(2)10(14)13-8-5-3-4-7(12)9(8)11(15)16/h3-6H,1-2H3,(H,13,14)(H,15,16)
• InChIKey: LWCRVNLCHGGQKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-6-(2-methylpropanamido)benzoic acid
• IUPAC Traditional name: 2-fluoro-6-(2-methylpropanamido)benzoic acid
• Synonyms: 2-fluoro-6-(2-methylpropanamido)benzoic acid

Database IDs

• MDL Number: MFCD12171304
• PubChem SID: 164330730
• PubChem CID: 43442819

CALCULATED PROPERTIES

• Acid pKa: 2.792881
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.2576932
• LogD (pH = 7.4): -0.58983564
• Log P: 2.9047632
• Molar Refractivity: 57.595 cm^3
• Polarizability: 20.99064 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): 2.569

Product Information

• Purity: 95%