4-[3-(trifluoromethyl)benzoyl]piperidine hydrochloride

• ChemBase ID: 179088
• Molecular Formular: C13H15ClF3NO
• Molecular Mass: 293.7125096
• Monoisotopic Mass: 293.07942645
• SMILES: N1CCC(CC1)C(=O)c1cc(ccc1)C(F)(F)F.Cl
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)C1CCNCC1.Cl
• InChI: InChI=1S/C13H14F3NO.ClH/c14-13(15,16)11-3-1-2-10(8-11)12(18)9-4-6-17-7-5-9;/h1-3,8-9,17H,4-7H2;1H
• InChIKey: PDVVRWPFYGBBSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(trifluoromethyl)benzoyl]piperidine hydrochloride
• IUPAC Traditional name: 4-[3-(trifluoromethyl)benzoyl]piperidine hydrochloride
• Synonyms: 4-Piperidinyl[3-(trifluoromethyl)phenyl]methanone Hydrochloride; 4-(3-Trifluoromethylbenzoyl)piperidine Hydrochloride

Database IDs

• CAS Number: 64670-97-9
• PubChem SID: 164234998
• PubChem CID: 21322167

CALCULATED PROPERTIES

• Acid pKa: 16.461779
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7097381
• LogD (pH = 7.4): -0.054957893
• Log P: 2.5123198
• Molar Refractivity: 62.8661 cm^3
• Polarizability: 23.29631 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: Light Brown Solid
• Melting Point: 196-198°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - T791170

An intermediate of fluorobenzoylpiperidinopropylbenzodiazepinone as anticonvulsants and antiepileptics.