2-{[4-(difluoromethoxy)-3-methoxyphenyl]formamido}acetic acid

• ChemBase ID: 251186
• Molecular Formular: C11H11F2NO5
• Molecular Mass: 275.2055464
• Monoisotopic Mass: 275.0605289
• SMILES: C(=O)(c1cc(c(OC(F)F)cc1)OC)NCC(=O)O
• Canonical SMILES: COc1cc(ccc1OC(F)F)C(=O)NCC(=O)O
• InChI: InChI=1S/C11H11F2NO5/c1-18-8-4-6(10(17)14-5-9(15)16)2-3-7(8)19-11(12)13/h2-4,11H,5H2,1H3,(H,14,17)(H,15,16)
• InChIKey: XJVJRFSCYJJILF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(difluoromethoxy)-3-methoxyphenyl]formamido}acetic acid
• IUPAC Traditional name: {[4-(difluoromethoxy)-3-methoxyphenyl]formamido}acetic acid
• Synonyms: {[4-(difluoromethoxy)-3-methoxybenzoyl]amino}acetic acid

Database IDs

• MDL Number: MFCD06378274
• PubChem SID: 164307096
• PubChem CID: 2526165

CALCULATED PROPERTIES

• Acid pKa: 2.9834328
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.340711
• LogD (pH = 7.4): -2.3395672
• Log P: 1.1369612
• Molar Refractivity: 59.053 cm^3
• Polarizability: 22.244707 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.979

Product Information

• Purity: 95%