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

• ChemBase ID: 9496
• Molecular Formular: C10H7F6NO
• Molecular Mass: 271.1590992
• Monoisotopic Mass: 271.04318317
• SMILES: c1(cc(cc(c1)C(F)(F)F)NC(=O)C)C(F)(F)F
• Canonical SMILES: CC(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C10H7F6NO/c1-5(18)17-8-3-6(9(11,12)13)2-7(4-8)10(14,15)16/h2-4H,1H3,(H,17,18)
• InChIKey: XMKZELXFBZUGEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3,5-bis(trifluoromethyl)phenyl]acetamide
• IUPAC Traditional name: 3,5-DiCF3 acetanilide
• Synonyms: 3',5'-Bis(trifluoromethyl)acetanilide; 3,5-Bis(trifluoromethyl)acetanilide; 3',5'-Bis(trifluoromethyl)acetanilide 97%; 3',5'-二(三氟甲基)乙酰苯胺

Database IDs

• CAS Number: 16143-84-3
• MDL Number: MFCD00089454
• PubChem SID: 160972803
• PubChem CID: 723600

CALCULATED PROPERTIES

• Acid pKa: 13.870487
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.966653
• LogD (pH = 7.4): 2.966653
• Log P: 2.966653
• Molar Refractivity: 52.8684 cm^3
• Polarizability: 18.071798 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160-162°C; 160-162°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%