3-(dimethylamino)-4,4,4-trifluoro-1-phenylbutan-1-one hydrochloride

• ChemBase ID: 112238
• Molecular Formular: C12H15ClF3NO
• Molecular Mass: 281.7018096
• Monoisotopic Mass: 281.07942645
• SMILES: Cl.CN(C)C(CC(=O)c1ccccc1)C(F)(F)F
• Canonical SMILES: CN(C(C(F)(F)F)CC(=O)c1ccccc1)C.Cl
• InChI: InChI=1S/C12H14F3NO.ClH/c1-16(2)11(12(13,14)15)8-10(17)9-6-4-3-5-7-9;/h3-7,11H,8H2,1-2H3;1H
• InChIKey: YJIHSRUHGNQFJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylamino)-4,4,4-trifluoro-1-phenylbutan-1-one hydrochloride
• IUPAC Traditional name: 3-(dimethylamino)-4,4,4-trifluoro-1-phenylbutan-1-one hydrochloride
• Synonyms: 3-TRIFLUOROMETHYL-β-(DIMETHYLAMINO)PROPIOPHENONE HYDROCHLORIDE

Database IDs

• PubChem SID: 162106644
• PubChem CID: 44135736

CALCULATED PROPERTIES

• Acid pKa: 9.28997
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.673972
• LogD (pH = 7.4): 2.668709
• Log P: 2.6742678
• Molar Refractivity: 59.7095 cm^3
• Polarizability: 22.197445 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05223084

MP Biomedicals Rare Chemical collection