4-[2-(trifluoromethyl)phenoxy]piperidine hydrochloride

• ChemBase ID: 47184
• Molecular Formular: C12H15ClF3NO
• Molecular Mass: 281.7018096
• Monoisotopic Mass: 281.07942645
• SMILES: C(c1c(OC2CCNCC2)cccc1)(F)(F)F.Cl
• Canonical SMILES: FC(c1ccccc1OC1CCNCC1)(F)F.Cl
• InChI: InChI=1S/C12H14F3NO.ClH/c13-12(14,15)10-3-1-2-4-11(10)17-9-5-7-16-8-6-9;/h1-4,9,16H,5-8H2;1H
• InChIKey: FIPQGQLTGWTZQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(trifluoromethyl)phenoxy]piperidine hydrochloride
• IUPAC Traditional name: 4-[2-(trifluoromethyl)phenoxy]piperidine hydrochloride
• Synonyms: 4-[2-(Trifluoromethyl)phenoxy]piperidine hydrochloride

Database IDs

• MDL Number: MFCD03840133
• PubChem SID: 162051947
• PubChem CID: 17178004

CALCULATED PROPERTIES

• Log P: 2.3371813
• Molar Refractivity: 58.6513 cm^3
• Polarizability: 22.087273 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.87021744
• LogD (pH = 7.4): -0.025898755

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false