2-phenyl-2-{[(2,2,2-trichloroethoxy)carbonyl]amino}acetic acid

• ChemBase ID: 79814
• Molecular Formular: C11H10Cl3NO4
• Molecular Mass: 326.5604
• Monoisotopic Mass: 324.96754085
• SMILES: N(C(c1ccccc1)C(=O)O)C(=O)OCC(Cl)(Cl)Cl
• Canonical SMILES: O=C(NC(c1ccccc1)C(=O)O)OCC(Cl)(Cl)Cl
• InChI: InChI=1S/C11H10Cl3NO4/c12-11(13,14)6-19-10(18)15-8(9(16)17)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,15,18)(H,16,17)
• InChIKey: LROKCBKQEZCUKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-2-{[(2,2,2-trichloroethoxy)carbonyl]amino}acetic acid
• IUPAC Traditional name: phenyl({[(2,2,2-trichloroethoxy)carbonyl]amino})acetic acid
• Synonyms: 2-phenyl-2-{[(2,2,2-trichloroethoxy)carbonyl]amino}acetic acid

Database IDs

• MDL Number: MFCD00205379
• PubChem SID: 162044577
• PubChem CID: 101071

CALCULATED PROPERTIES

• Acid pKa: 3.4014907
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7160964
• LogD (pH = 7.4): -0.60056394
• Log P: 2.8022475
• Molar Refractivity: 71.3832 cm^3
• Polarizability: 27.769234 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true