3-methyl-1-[3-(trifluoromethyl)phenyl]butan-1-one

• ChemBase ID: 268438
• Molecular Formular: C12H13F3O
• Molecular Mass: 230.2262296
• Monoisotopic Mass: 230.0918497
• SMILES: C(c1cc(C(=O)CC(C)C)ccc1)(F)(F)F
• Canonical SMILES: CC(CC(=O)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C12H13F3O/c1-8(2)6-11(16)9-4-3-5-10(7-9)12(13,14)15/h3-5,7-8H,6H2,1-2H3
• InChIKey: BNJMKJLTHQZXOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-[3-(trifluoromethyl)phenyl]butan-1-one
• IUPAC Traditional name: 3-methyl-1-[3-(trifluoromethyl)phenyl]butan-1-one
• Synonyms: 3-methyl-1-[3-(trifluoromethyl)phenyl]butan-1-one

Database IDs

• MDL Number: MFCD12153253
• PubChem SID: 164324348
• PubChem CID: 47003323

CALCULATED PROPERTIES

• Acid pKa: 17.789904
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8408654
• LogD (pH = 7.4): 3.8408654
• Log P: 3.8408654
• Molar Refractivity: 56.211 cm^3
• Polarizability: 20.655737 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.053

Product Information

• Purity: 95%