N-[4-chloro-2-nitro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetamide

• ChemBase ID: 43519
• Molecular Formular: C9H3ClF6N2O3
• Molecular Mass: 336.5751392
• Monoisotopic Mass: 335.97363897
• SMILES: c1(c(cc(c(c1)NC(=O)C(F)(F)F)[N+](=O)[O-])Cl)C(F)(F)F
• Canonical SMILES: Clc1cc([N+](=O)[O-])c(cc1C(F)(F)F)NC(=O)C(F)(F)F
• InChI: InChI=1S/C9H3ClF6N2O3/c10-4-2-6(18(20)21)5(1-3(4)8(11,12)13)17-7(19)9(14,15)16/h1-2H,(H,17,19)
• InChIKey: HJUKMKSJPNUVPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-chloro-2-nitro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetamide
• IUPAC Traditional name: N-[4-chloro-2-nitro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetamide
• Synonyms: N-[4-Chloro-2-nitro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetamide; 4-Chloro-2-nitro-N-(trifluoroacetyl)-5-(trifluoromethyl)aniline; N-[4-Chloro-2-nitro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetamide

Database IDs

• CAS Number: 167415-21-6
• MDL Number: MFCD08689680
• PubChem SID: 162048282
• PubChem CID: 10427152

CALCULATED PROPERTIES

• Acid pKa: 9.463056
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7651172
• LogD (pH = 7.4): 3.7616093
• Log P: 3.7651622
• Molar Refractivity: 60.0344 cm^3
• Polarizability: 20.617002 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102 °C; 100-102°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%