2-chloro-N-(2-{[2-nitro-4-(trifluoromethyl)phenyl]amino}ethyl)acetamide

• ChemBase ID: 96198
• Molecular Formular: C11H11ClF3N3O3
• Molecular Mass: 325.6715496
• Monoisotopic Mass: 325.04410357
• SMILES: [N+](=O)(c1c(ccc(c1)C(F)(F)F)NCCNC(=O)CCl)[O-]
• Canonical SMILES: ClCC(=O)NCCNc1ccc(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C11H11ClF3N3O3/c12-6-10(19)17-4-3-16-8-2-1-7(11(13,14)15)5-9(8)18(20)21/h1-2,5,16H,3-4,6H2,(H,17,19)
• InChIKey: QWHSNGAGJFPSRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-{[2-nitro-4-(trifluoromethyl)phenyl]amino}ethyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(2-{[2-nitro-4-(trifluoromethyl)phenyl]amino}ethyl)acetamide
• Synonyms: 2-chloro-N-{2-[2-nitro-4-(trifluoromethyl)anilino]ethyl}acetamide

Database IDs

• MDL Number: MFCD01764577
• PubChem SID: 162082847
• PubChem CID: 2781118

CALCULATED PROPERTIES

• Acid pKa: 11.005167
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.473062
• LogD (pH = 7.4): 2.4729676
• Log P: 2.4730632
• Molar Refractivity: 71.697 cm^3
• Polarizability: 25.28497 Å^3
• Polar Surface Area: 86.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true