methyl 4-methyl-3-{[(2,2,2-trifluoroethoxy)carbonyl]amino}benzoate

• ChemBase ID: 284720
• Molecular Formular: C12H12F3NO4
• Molecular Mass: 291.2231896
• Monoisotopic Mass: 291.07184253
• SMILES: C(=O)(Nc1cc(C(=O)OC)ccc1C)OCC(F)(F)F
• Canonical SMILES: COC(=O)c1ccc(c(c1)NC(=O)OCC(F)(F)F)C
• InChI: InChI=1S/C12H12F3NO4/c1-7-3-4-8(10(17)19-2)5-9(7)16-11(18)20-6-12(13,14)15/h3-5H,6H2,1-2H3,(H,16,18)
• InChIKey: GJCIACULLPVASI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-methyl-3-{[(2,2,2-trifluoroethoxy)carbonyl]amino}benzoate
• IUPAC Traditional name: methyl 4-methyl-3-{[(2,2,2-trifluoroethoxy)carbonyl]amino}benzoate
• Synonyms: methyl 4-methyl-3-{[(2,2,2-trifluoroethoxy)carbonyl]amino}benzoate

Database IDs

• MDL Number: MFCD20502240
• PubChem SID: 180670251
• PubChem CID: 53619596

CALCULATED PROPERTIES

• Acid pKa: 12.910962
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3022418
• LogD (pH = 7.4): 3.3022406
• Log P: 3.3022418
• Molar Refractivity: 65.0612 cm^3
• Polarizability: 23.497326 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 2.695

Product Information

• Purity: 95%