2-[(3-fluoro-4-methylphenyl)formamido]acetic acid

• ChemBase ID: 279766
• Molecular Formular: C10H10FNO3
• Molecular Mass: 211.1897032
• Monoisotopic Mass: 211.06447141
• SMILES: C(=O)(c1cc(c(cc1)C)F)NCC(=O)O
• Canonical SMILES: OC(=O)CNC(=O)c1ccc(c(c1)F)C
• InChI: InChI=1S/C10H10FNO3/c1-6-2-3-7(4-8(6)11)10(15)12-5-9(13)14/h2-4H,5H2,1H3,(H,12,15)(H,13,14)
• InChIKey: XQKUHFWQMRWGQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-fluoro-4-methylphenyl)formamido]acetic acid
• IUPAC Traditional name: [(3-fluoro-4-methylphenyl)formamido]acetic acid
• Synonyms: [(3-fluoro-4-methylbenzoyl)amino]acetic acid

Database IDs

• MDL Number: MFCD08444873
• PubChem SID: 164335676
• PubChem CID: 16228308

CALCULATED PROPERTIES

• Acid pKa: 3.3792844
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9257093
• LogD (pH = 7.4): -2.2263925
• Log P: 1.1816688
• Molar Refractivity: 51.3753 cm^3
• Polarizability: 18.938871 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.497

Product Information

• Purity: 95%