N-[(2,4-dichlorophenyl)methyl]-2,2,2-trifluoro-N-(3-nitrophenyl)acetamide

• ChemBase ID: 33229
• Molecular Formular: C15H9Cl2F3N2O3
• Molecular Mass: 393.1447696
• Monoisotopic Mass: 391.99423218
• SMILES: c1(cc(c(cc1)CN(c1cc(ccc1)[N+](=O)[O-])C(=O)C(F)(F)F)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)CN(C(=O)C(F)(F)F)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C15H9Cl2F3N2O3/c16-10-5-4-9(13(17)6-10)8-21(14(23)15(18,19)20)11-2-1-3-12(7-11)22(24)25/h1-7H,8H2
• InChIKey: JCGABIZQANDYFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,4-dichlorophenyl)methyl]-2,2,2-trifluoro-N-(3-nitrophenyl)acetamide
• IUPAC Traditional name: N-[(2,4-dichlorophenyl)methyl]-2,2,2-trifluoro-N-(3-nitrophenyl)acetamide
• Synonyms: N-(2,4-Dichlorobenzyl)-2,2,2-trifluoro-N-(3-nitrophenyl)acetamide

Database IDs

• MDL Number: MFCD00374321
• PubChem SID: 160996536
• PubChem CID: 3925420

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.0798974
• LogD (pH = 7.4): 5.0798974
• Log P: 5.0798974
• Molar Refractivity: 86.594 cm^3
• Polarizability: 31.850554 Å^3
• Polar Surface Area: 66.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false