5-(2,2-dimethylpropanamido)-2-fluorobenzoic acid

• ChemBase ID: 283991
• Molecular Formular: C12H14FNO3
• Molecular Mass: 239.2428632
• Monoisotopic Mass: 239.09577153
• SMILES: c1(C(=O)O)c(ccc(NC(=O)C(C)(C)C)c1)F
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccc(c(c1)C(=O)O)F
• InChI: InChI=1S/C12H14FNO3/c1-12(2,3)11(17)14-7-4-5-9(13)8(6-7)10(15)16/h4-6H,1-3H3,(H,14,17)(H,15,16)
• InChIKey: QMWGYGNMRYJPEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,2-dimethylpropanamido)-2-fluorobenzoic acid
• IUPAC Traditional name: 5-(2,2-dimethylpropanamido)-2-fluorobenzoic acid
• Synonyms: 5-(2,2-dimethylpropanamido)-2-fluorobenzoic acid

Database IDs

• MDL Number: MFCD12651524
• PubChem SID: 180669522
• PubChem CID: 54595825

CALCULATED PROPERTIES

• Acid pKa: 3.13862
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.47604468
• LogD (pH = 7.4): -0.64485264
• Log P: 2.8107774
• Molar Refractivity: 62.096 cm^3
• Polarizability: 22.809849 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 2.338

Product Information

• Purity: 95%