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

• ChemBase ID: 42584
• Molecular Formular: C13H12ClF6NO
• Molecular Mass: 347.6838992
• Monoisotopic Mass: 347.05116101
• SMILES: C(=O)(C(CCl)(C)C)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: ClCC(C(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)(C)C
• InChI: InChI=1S/C13H12ClF6NO/c1-11(2,6-14)10(22)21-9-4-7(12(15,16)17)3-8(5-9)13(18,19)20/h3-5H,6H2,1-2H3,(H,21,22)
• InChIKey: YFRQAWZFVGSRLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3,5-bis(trifluoromethyl)phenyl]-3-chloro-2,2-dimethylpropanamide
• IUPAC Traditional name: N-[3,5-bis(trifluoromethyl)phenyl]-3-chloro-2,2-dimethylpropanamide
• Synonyms: N-[3,5-Bis(trifluoromethyl)phenyl]-3-chloro-2,2-dimethylpropanamide; N-[3,5-Bis(trifluoromethyl)phenyl]-3-chloro-2,2-dimethylpropionamide 97%

Database IDs

• MDL Number: MFCD00793437
• PubChem SID: 162047347
• PubChem CID: 2773229

CALCULATED PROPERTIES

• Acid pKa: 13.387545
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.84001
• LogD (pH = 7.4): 4.8400097
• Log P: 4.84001
• Molar Refractivity: 71.3965 cm^3
• Polarizability: 25.309078 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121 °C; 119-121°C

Safety Information

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

Product Information

• Purity: >95%