methyl 2-{[(2,2,2-trifluoroethoxy)carbonyl]amino}benzoate

• ChemBase ID: 271944
• Molecular Formular: C11H10F3NO4
• Molecular Mass: 277.1966096
• Monoisotopic Mass: 277.05619247
• SMILES: c1(c(NC(=O)OCC(F)(F)F)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccccc1NC(=O)OCC(F)(F)F
• InChI: InChI=1S/C11H10F3NO4/c1-18-9(16)7-4-2-3-5-8(7)15-10(17)19-6-11(12,13)14/h2-5H,6H2,1H3,(H,15,17)
• InChIKey: VKLVQQJFFGOJTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[(2,2,2-trifluoroethoxy)carbonyl]amino}benzoate
• IUPAC Traditional name: methyl 2-{[(2,2,2-trifluoroethoxy)carbonyl]amino}benzoate
• Synonyms: methyl 2-{[(2,2,2-trifluoroethoxy)carbonyl]amino}benzoate

Database IDs

• MDL Number: MFCD18483171
• PubChem SID: 164327854
• PubChem CID: 52908191

CALCULATED PROPERTIES

• Acid pKa: 12.141394
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7888205
• LogD (pH = 7.4): 2.788813
• Log P: 2.7888205
• Molar Refractivity: 60.02 cm^3
• Polarizability: 21.778715 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 2.756

Product Information

• Purity: 95%