3-[4-(trifluoromethyl)phenoxy]piperidine hydrochloride

• ChemBase ID: 47264
• Molecular Formular: C12H15ClF3NO
• Molecular Mass: 281.7018096
• Monoisotopic Mass: 281.07942645
• SMILES: C(c1ccc(OC2CNCCC2)cc1)(F)(F)F.Cl
• Canonical SMILES: FC(c1ccc(cc1)OC1CCCNC1)(F)F.Cl
• InChI: InChI=1S/C12H14F3NO.ClH/c13-12(14,15)9-3-5-10(6-4-9)17-11-2-1-7-16-8-11;/h3-6,11,16H,1-2,7-8H2;1H
• InChIKey: OACWLZNBGXVENO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(trifluoromethyl)phenoxy]piperidine hydrochloride
• IUPAC Traditional name: 3-[4-(trifluoromethyl)phenoxy]piperidine hydrochloride
• Synonyms: 3-[4-(Trifluoromethyl)phenoxy]piperidine hydrochloride

Database IDs

• MDL Number: MFCD13561137
• PubChem SID: 162052027
• PubChem CID: 56831123

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.3729375
• LogD (pH = 7.4): 0.74958426
• Log P: 2.794584
• Molar Refractivity: 58.4305 cm^3
• Polarizability: 22.08642 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false