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

• ChemBase ID: 20975
• Molecular Formular: C12H15ClF3NO
• Molecular Mass: 281.7018096
• Monoisotopic Mass: 281.07942645
• SMILES: C(c1ccc(OC2CCNCC2)cc1)(F)(F)F.Cl
• Canonical SMILES: FC(c1ccc(cc1)OC1CCNCC1)(F)F.Cl
• InChI: InChI=1S/C12H14F3NO.ClH/c13-12(14,15)9-1-3-10(4-2-9)17-11-5-7-16-8-6-11;/h1-4,11,16H,5-8H2;1H
• InChIKey: QCMLOHSHCOOPQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 287952-09-4
• MDL Number: MFCD02258937
• PubChem SID: 160984282
• PubChem CID: 17749794

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8702175
• LogD (pH = 7.4): -0.025898896
• Log P: 2.3371813
• Molar Refractivity: 58.6513 cm^3
• Polarizability: 22.086472 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

Product Information

• Purity: 95+%