2-[(2-fluorophenyl)formamido]-3-methylbutanoic acid

• ChemBase ID: 228381
• Molecular Formular: C12H14FNO3
• Molecular Mass: 239.2428632
• Monoisotopic Mass: 239.09577153
• SMILES: C(=O)(NC(C(=O)O)C(C)C)c1c(F)cccc1
• Canonical SMILES: CC(C(C(=O)O)NC(=O)c1ccccc1F)C
• InChI: InChI=1S/C12H14FNO3/c1-7(2)10(12(16)17)14-11(15)8-5-3-4-6-9(8)13/h3-7,10H,1-2H3,(H,14,15)(H,16,17)
• InChIKey: ZMUWHSNIDREDKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-fluorophenyl)formamido]-3-methylbutanoic acid
• IUPAC Traditional name: 2-[(2-fluorophenyl)formamido]-3-methylbutanoic acid
• Synonyms: 2-(2-Fluoro-benzoylamino)-3-methyl-butyric acid

Database IDs

• MDL Number: MFCD03951018
• PubChem SID: 164284291
• PubChem CID: 4996832

CALCULATED PROPERTIES

• Acid pKa: 3.5536222
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.1844334
• LogD (pH = 7.4): -1.2341628
• Log P: 2.124507
• Molar Refractivity: 59.8236 cm^3
• Polarizability: 22.64475 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 2.045

Product Information

• Purity: 95%