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

• ChemBase ID: 284073
• Molecular Formular: C12H13ClF3N
• Molecular Mass: 263.6865296
• Monoisotopic Mass: 263.06886176
• SMILES: C(c1ccc(C2=CCNCC2)cc1)(F)(F)F.Cl
• Canonical SMILES: FC(c1ccc(cc1)C1=CCNCC1)(F)F.Cl
• InChI: InChI=1S/C12H12F3N.ClH/c13-12(14,15)11-3-1-9(2-4-11)10-5-7-16-8-6-10;/h1-5,16H,6-8H2;1H
• InChIKey: LVCXDUNCMUJCDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20502062
• PubChem SID: 180669604
• PubChem CID: 21559979

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.33890358
• LogD (pH = 7.4): 0.69153494
• Log P: 2.8452206
• Molar Refractivity: 58.1487 cm^3
• Polarizability: 21.157793 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.122

Product Information

• Purity: 95%