3-fluoro-4-(3-methylbutanamido)benzoic acid

• ChemBase ID: 282708
• Molecular Formular: C12H14FNO3
• Molecular Mass: 239.2428632
• Monoisotopic Mass: 239.09577153
• SMILES: C(=O)(Nc1c(cc(C(=O)O)cc1)F)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccc(cc1F)C(=O)O)C
• InChI: InChI=1S/C12H14FNO3/c1-7(2)5-11(15)14-10-4-3-8(12(16)17)6-9(10)13/h3-4,6-7H,5H2,1-2H3,(H,14,15)(H,16,17)
• InChIKey: XOQDZTPVDSAQQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-(3-methylbutanamido)benzoic acid
• IUPAC Traditional name: 3-fluoro-4-(3-methylbutanamido)benzoic acid
• Synonyms: 3-fluoro-4-(3-methylbutanamido)benzoic acid

Database IDs

• MDL Number: MFCD19545742
• PubChem SID: 180668239
• PubChem CID: 54595476

CALCULATED PROPERTIES

• Acid pKa: 3.8761373
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.814661
• LogD (pH = 7.4): -0.78239876
• Log P: 2.4433646
• Molar Refractivity: 62.1701 cm^3
• Polarizability: 22.809254 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 257 - 259°C
• Hydrophobicity(logP): 2.318

Product Information

• Purity: 95%