4-(chloromethyl)-N-(2-{[2-nitro-4-(trifluoromethyl)phenyl]amino}ethyl)benzamide

• ChemBase ID: 96199
• Molecular Formular: C17H15ClF3N3O3
• Molecular Mass: 401.7675096
• Monoisotopic Mass: 401.0754037
• SMILES: [N+](=O)(c1c(ccc(c1)C(F)(F)F)NCCNC(=O)c1ccc(cc1)CCl)[O-]
• Canonical SMILES: ClCc1ccc(cc1)C(=O)NCCNc1ccc(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C17H15ClF3N3O3/c18-10-11-1-3-12(4-2-11)16(25)23-8-7-22-14-6-5-13(17(19,20)21)9-15(14)24(26)27/h1-6,9,22H,7-8,10H2,(H,23,25)
• InChIKey: PSWFDMMMQMFAEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01764578
• PubChem SID: 162082848
• PubChem CID: 2781119

CALCULATED PROPERTIES

• Acid pKa: 12.83975
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.3771358
• LogD (pH = 7.4): 4.3771358
• Log P: 4.3771358
• Molar Refractivity: 97.4812 cm^3
• Polarizability: 34.403492 Å^3
• Polar Surface Area: 86.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true