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

• ChemBase ID: 96848
• Molecular Formular: C6H9ClF3N
• Molecular Mass: 187.5905696
• Monoisotopic Mass: 187.03756163
• SMILES: N1CCC(=CC1)C(F)(F)F.Cl
• Canonical SMILES: FC(C1=CCNCC1)(F)F.Cl
• InChI: InChI=1S/C6H8F3N.ClH/c7-6(8,9)5-1-3-10-4-2-5;/h1,10H,2-4H2;1H
• InChIKey: SRQLYPNIGWLBSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)-1,2,3,6-tetrahydropyridine hydrochloride
• IUPAC Traditional name: 4-(trifluoromethyl)-1,2,3,6-tetrahydropyridine hydrochloride
• Synonyms: 1,2,3,6-Tetrahydro-4-(trifluoromethyl)pyridine hydrochloride; 4-(trifluoromethyl)-1,2,3,6-tetrahydropyridine hydrochloride

Database IDs

• MDL Number: MFCD11035860
• PubChem SID: 162104900
• PubChem CID: 45933625

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.1517467
• LogD (pH = 7.4): -1.3464212
• Log P: 1.0592618
• Molar Refractivity: 33.0125 cm^3
• Polarizability: 11.740591 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.144

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%