2,2-dimethyl-N-[3-(trifluoromethyl)phenyl]pentanamide

• ChemBase ID: 97122
• Molecular Formular: C14H18F3NO
• Molecular Mass: 273.2940296
• Monoisotopic Mass: 273.13404886
• SMILES: N(c1cc(ccc1)C(F)(F)F)C(=O)C(C)(C)CCC
• Canonical SMILES: CCCC(C(=O)Nc1cccc(c1)C(F)(F)F)(C)C
• InChI: InChI=1S/C14H18F3NO/c1-4-8-13(2,3)12(19)18-11-7-5-6-10(9-11)14(15,16)17/h5-7,9H,4,8H2,1-3H3,(H,18,19)
• InChIKey: JZGSGKPJMMYYGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-N-[3-(trifluoromethyl)phenyl]pentanamide
• IUPAC Traditional name: 2,2-dimethyl-N-[3-(trifluoromethyl)phenyl]pentanamide
• Synonyms: 2,2-Dimethyl-3'-(trifluoromethyl)pentanoanilide; 3'-(Trifluoromethyl)-2,2-dimethylvaleranilide

Database IDs

• CAS Number: 2300-87-0
• MDL Number: MFCD00043453
• PubChem SID: 162083739
• PubChem CID: 137535

CALCULATED PROPERTIES

• Polarizability: 25.462393 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.648782
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.777478
• LogD (pH = 7.4): 4.777478
• Log P: 4.777478
• Molar Refractivity: 69.7991 cm^3

PROPERTIES

Safety Information

• Storage Warning: Irritant

DETAILS

Apollo Scientific Ltd - PC4012

Trifluoromethylating agent