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

• ChemBase ID: 20962
• Molecular Formular: C12H15ClF3NO
• Molecular Mass: 281.7018096
• Monoisotopic Mass: 281.07942645
• SMILES: Cl.c1c(cc(cc1)OC1CCNCC1)C(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)OC1CCNCC1)(F)F.Cl
• InChI: InChI=1S/C12H14F3NO.ClH/c13-12(14,15)9-2-1-3-11(8-9)17-10-4-6-16-7-5-10;/h1-3,8,10,16H,4-7H2;1H
• InChIKey: UCMHLADZICGHSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 28033-33-2
• MDL Number: MFCD08544115
• PubChem SID: 160984269
• PubChem CID: 46735684

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8702175
• LogD (pH = 7.4): -0.025898894
• Log P: 2.3371813
• Molar Refractivity: 58.6513 cm^3
• Polarizability: 22.086561 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