4-(2,4,6-trifluorobenzoyl)piperidine hydrochloride

• ChemBase ID: 274972
• Molecular Formular: C12H13ClF3NO
• Molecular Mass: 279.6859296
• Monoisotopic Mass: 279.06377638
• SMILES: c1(c(cc(cc1F)F)F)C(=O)C1CCNCC1.Cl
• Canonical SMILES: O=C(c1c(F)cc(cc1F)F)C1CCNCC1.Cl
• InChI: InChI=1S/C12H12F3NO.ClH/c13-8-5-9(14)11(10(15)6-8)12(17)7-1-3-16-4-2-7;/h5-7,16H,1-4H2;1H
• InChIKey: UFFKNXPLOXWBBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4,6-trifluorobenzoyl)piperidine hydrochloride
• IUPAC Traditional name: 4-(2,4,6-trifluorobenzoyl)piperidine hydrochloride
• Synonyms: 4-[(2,4,6-trifluorophenyl)carbonyl]piperidine hydrochloride

Database IDs

• MDL Number: MFCD18839039
• PubChem SID: 164330882
• PubChem CID: 54593445

CALCULATED PROPERTIES

• Acid pKa: 15.063415
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1594806
• LogD (pH = 7.4): -0.5046984
• Log P: 2.062577
• Molar Refractivity: 57.5416 cm^3
• Polarizability: 21.401527 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245 - 247°C
• Hydrophobicity(logP): 0.833

Product Information

• Purity: 95%