4-({[(2,2,2-trifluoroethoxy)carbonyl]amino}methyl)benzoic acid

• ChemBase ID: 39788
• Molecular Formular: C11H10F3NO4
• Molecular Mass: 277.1966096
• Monoisotopic Mass: 277.05619247
• SMILES: C(=O)(NCc1ccc(C(=O)O)cc1)OCC(F)(F)F
• Canonical SMILES: O=C(OCC(F)(F)F)NCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C11H10F3NO4/c12-11(13,14)6-19-10(18)15-5-7-1-3-8(4-2-7)9(16)17/h1-4H,5-6H2,(H,15,18)(H,16,17)
• InChIKey: UXHNDWIFAYRZDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[(2,2,2-trifluoroethoxy)carbonyl]amino}methyl)benzoic acid
• IUPAC Traditional name: 4-({[(2,2,2-trifluoroethoxy)carbonyl]amino}methyl)benzoic acid
• Synonyms: 4-({[(2,2,2-Trifluoroethoxy)carbonyl]amino}methyl) benzenecarboxylic acid; 4-({[(2,2,2-trifluoroethoxy)carbonyl]amino}methyl)benzenecarboxylic acid

Database IDs

• MDL Number: MFCD02571088
• PubChem SID: 161003095
• PubChem CID: 1480003

CALCULATED PROPERTIES

• Acid pKa: 4.065221
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7028569
• LogD (pH = 7.4): -0.97067213
• Log P: 2.149831
• Molar Refractivity: 58.3051 cm^3
• Polarizability: 21.567055 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 209 °C; 206-209°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%