N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyanoacetamide

• ChemBase ID: 36891
• Molecular Formular: C10H6ClF3N2O
• Molecular Mass: 262.6156496
• Monoisotopic Mass: 262.01207516
• SMILES: C(c1ccc(c(c1)NC(=O)CC#N)Cl)(F)(F)F
• Canonical SMILES: N#CCC(=O)Nc1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C10H6ClF3N2O/c11-7-2-1-6(10(12,13)14)5-8(7)16-9(17)3-4-15/h1-2,5H,3H2,(H,16,17)
• InChIKey: XSQYAJTXRBPHHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyanoacetamide
• IUPAC Traditional name: N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyanoacetamide
• Synonyms: N-[2-Chloro-5-(trifluoromethyl)phenyl]-2-cyanoacetamide; N-(2-Chloro-5-trifluoromethyl-phenyl)-2-cyano-acetamide

Database IDs

• CAS Number: 63034-98-0
• MDL Number: MFCD00116912
• PubChem SID: 161000198
• PubChem CID: 737539

CALCULATED PROPERTIES

• Acid pKa: 9.040401
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6429017
• LogD (pH = 7.4): 2.6332083
• Log P: 2.6430266
• Molar Refractivity: 57.0229 cm^3
• Polarizability: 20.180548 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.721

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%