2-chloro-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide

• ChemBase ID: 233625
• Molecular Formular: C10H8ClF3N2O3
• Molecular Mass: 296.6303296
• Monoisotopic Mass: 296.01755447
• SMILES: c1(C(F)(F)F)c(NC(=O)C(Cl)C)ccc([N+](=O)[O-])c1
• Canonical SMILES: O=C(C(Cl)C)Nc1ccc(cc1C(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C10H8ClF3N2O3/c1-5(11)9(17)15-8-3-2-6(16(18)19)4-7(8)10(12,13)14/h2-5H,1H3,(H,15,17)
• InChIKey: YLZOXKUMFHRVNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
• IUPAC Traditional name: 2-chloro-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
• Synonyms: 2-chloro-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide

Database IDs

• MDL Number: MFCD04626512
• PubChem SID: 164289535
• PubChem CID: 4677555

CALCULATED PROPERTIES

• Acid pKa: 11.796979
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1348968
• LogD (pH = 7.4): 3.1348803
• Log P: 3.134897
• Molar Refractivity: 63.4665 cm^3
• Polarizability: 22.314796 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 185°C
• Hydrophobicity(logP): 2.189

Product Information

• Purity: 95%