methyl 2-{4-[({[(1-chloroethylidene)amino]oxy}carbonyl)(methyl)amino]phenyl}-3,3,3-trifluoro-2-hydroxypropanoate

• ChemBase ID: 95498
• Molecular Formular: C14H14ClF3N2O5
• Molecular Mass: 382.7195696
• Monoisotopic Mass: 382.0543339
• SMILES: N(c1ccc(cc1)C(C(F)(F)F)(C(=O)OC)O)(C(=O)O/N=C(/Cl)\C)C
• Canonical SMILES: COC(=O)C(C(F)(F)F)(c1ccc(cc1)N(C(=O)O/N=C(/Cl)\C)C)O
• InChI: InChI=1S/C14H14ClF3N2O5/c1-8(15)19-25-12(22)20(2)10-6-4-9(5-7-10)13(23,11(21)24-3)14(16,17)18/h4-7,23H,1-3H3
• InChIKey: DBWBCXKDTBZQQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{4-[({[(1-chloroethylidene)amino]oxy}carbonyl)(methyl)amino]phenyl}-3,3,3-trifluoro-2-hydroxypropanoate
• IUPAC Traditional name: methyl 2-{4-[({[(1-chloroethylidene)amino]oxy}carbonyl)(methyl)amino]phenyl}-3,3,3-trifluoro-2-hydroxypropanoate
• Synonyms: methyl 2-{4-[({[(1-chloroethylidene)amino]oxy}carbonyl)(methyl)amino]phenyl}-3,3,3-trifluoro-2-hydroxypropanoate

Database IDs

• MDL Number: MFCD00379438
• PubChem SID: 162082147
• PubChem CID: 5709124

CALCULATED PROPERTIES

• Acid pKa: 8.35153
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3330495
• LogD (pH = 7.4): 2.287679
• Log P: 2.33366
• Molar Refractivity: 80.5528 cm^3
• Polarizability: 30.63458 Å^3
• Polar Surface Area: 88.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true