N-[3,5-bis(trifluoromethyl)phenyl]-2-chloroacetamide

• ChemBase ID: 44227
• Molecular Formular: C10H6ClF6NO
• Molecular Mass: 305.6041592
• Monoisotopic Mass: 305.00421082
• SMILES: c1c(cc(cc1C(F)(F)F)C(F)(F)F)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C10H6ClF6NO/c11-4-8(19)18-7-2-5(9(12,13)14)1-6(3-7)10(15,16)17/h1-3H,4H2,(H,18,19)
• InChIKey: LEYIUTOAQOUAFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3,5-bis(trifluoromethyl)phenyl]-2-chloroacetamide
• IUPAC Traditional name: N-[3,5-bis(trifluoromethyl)phenyl]-2-chloroacetamide
• Synonyms: N-[3,5-Bis(trifluoromethyl)phenyl]-2-chloroacetamide; 3',5'-Bis(trifluoromethyl)-2-chloroacetanilide; N-(Chloroacetyl)-3,5-bis(trifluoromethyl)aniline 98%; N1-[3,5-di(trifluoromethyl)phenyl]-2-chloroacetamide

Database IDs

• CAS Number: 790-75-0
• MDL Number: MFCD00077474
• PubChem SID: 162048990
• PubChem CID: 1800613

CALCULATED PROPERTIES

• Acid pKa: 13.047615
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5039968
• LogD (pH = 7.4): 3.5039961
• Log P: 3.5039968
• Molar Refractivity: 57.6216 cm^3
• Polarizability: 20.055016 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.149

Safety Information

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

Product Information

• Purity: >95%; 95%; 97%