methyl 5-chloro-2-methoxy-4-{[(2,2,2-trifluoroethoxy)carbonyl]amino}benzoate

• ChemBase ID: 264596
• Molecular Formular: C12H11ClF3NO5
• Molecular Mass: 341.6676496
• Monoisotopic Mass: 341.0277848
• SMILES: c1(c(cc(NC(=O)OCC(F)(F)F)c(c1)Cl)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(Cl)c(cc1OC)NC(=O)OCC(F)(F)F
• InChI: InChI=1S/C12H11ClF3NO5/c1-20-9-4-8(7(13)3-6(9)10(18)21-2)17-11(19)22-5-12(14,15)16/h3-4H,5H2,1-2H3,(H,17,19)
• InChIKey: ARKSFISMVKRUDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-chloro-2-methoxy-4-{[(2,2,2-trifluoroethoxy)carbonyl]amino}benzoate
• IUPAC Traditional name: methyl 5-chloro-2-methoxy-4-{[(2,2,2-trifluoroethoxy)carbonyl]amino}benzoate
• Synonyms: methyl 5-chloro-2-methoxy-4-{[(2,2,2-trifluoroethoxy)carbonyl]amino}benzoate

Database IDs

• MDL Number: MFCD14705604
• PubChem SID: 164320506
• PubChem CID: 47002236

CALCULATED PROPERTIES

• Acid pKa: 11.976552
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2351937
• LogD (pH = 7.4): 3.235183
• Log P: 3.235194
• Molar Refractivity: 71.288 cm^3
• Polarizability: 26.353642 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102°C
• Hydrophobicity(logP): 2.768

Product Information

• Purity: 95%