4-[2-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine hydrochloride

• ChemBase ID: 238479
• Molecular Formular: C12H13ClF3N
• Molecular Mass: 263.6865296
• Monoisotopic Mass: 263.06886176
• SMILES: C(c1c(C2=CCNCC2)cccc1)(F)(F)F.Cl
• Canonical SMILES: FC(c1ccccc1C1=CCNCC1)(F)F.Cl
• InChI: InChI=1S/C12H12F3N.ClH/c13-12(14,15)11-4-2-1-3-10(11)9-5-7-16-8-6-9;/h1-5,16H,6-8H2;1H
• InChIKey: TWDUMXUCXGJUCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine hydrochloride
• IUPAC Traditional name: 4-[2-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine hydrochloride
• Synonyms: 4-[2-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine hydrochloride

Database IDs

• MDL Number: MFCD22378606
• PubChem SID: 164294389
• PubChem CID: 23435936

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.33221987
• LogD (pH = 7.4): 0.73814887
• Log P: 2.8452206
• Molar Refractivity: 58.1487 cm^3
• Polarizability: 21.159039 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 3.122

Product Information

• Purity: 95%