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

• ChemBase ID: 246398
• Molecular Formular: C12H13ClF3NO
• Molecular Mass: 279.6859296
• Monoisotopic Mass: 279.06377638
• SMILES: C(Oc1cc(C2=CCNCC2)ccc1)(F)(F)F.Cl
• Canonical SMILES: FC(Oc1cccc(c1)C1=CCNCC1)(F)F.Cl
• InChI: InChI=1S/C12H12F3NO.ClH/c13-12(14,15)17-11-3-1-2-10(8-11)9-4-6-16-7-5-9;/h1-4,8,16H,5-7H2;1H
• InChIKey: KXOUNTYXLRIGCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD23144295
• PubChem SID: 164302308
• PubChem CID: 71757975

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.21642248
• LogD (pH = 7.4): 1.2596565
• Log P: 3.3984835
• Molar Refractivity: 55.2453 cm^3
• Polarizability: 21.916481 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.267

Product Information

• Purity: 95%