N-(2-{[5-chloro-2-(methylamino)phenyl]formamido}ethyl)-2,2,2-trifluoroacetamide

• ChemBase ID: 612907
• Molecular Formular: C12H13ClF3N3O2
• Molecular Mass: 323.6987296
• Monoisotopic Mass: 323.06483901
• SMILES: c1(C(=O)NCCNC(=O)C(F)(F)F)c(ccc(c1)Cl)NC
• Canonical SMILES: CNc1ccc(cc1C(=O)NCCNC(=O)C(F)(F)F)Cl
• InChI: InChI=1S/C12H13ClF3N3O2/c1-17-9-3-2-7(13)6-8(9)10(20)18-4-5-19-11(21)12(14,15)16/h2-3,6,17H,4-5H2,1H3,(H,18,20)(H,19,21)
• InChIKey: NXHBEFOVSMZAKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[5-chloro-2-(methylamino)phenyl]formamido}ethyl)-2,2,2-trifluoroacetamide
• IUPAC Traditional name: N-(2-{[5-chloro-2-(methylamino)phenyl]formamido}ethyl)-2,2,2-trifluoroacetamide
• Synonyms: 5-chloro-2-(methylamino)-N-{2-[(trifluoroacetyl)amino]ethyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.5490355
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.6927488
• LogD (pH = 7.4): 1.0300956
• Log P: 1.9285765
• Molar Refractivity: 73.4355 cm^3
• Polarizability: 26.176075 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.64
• LOG S: -3.81
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 5