4-[3-(trifluoromethyl)phenyl]piperidin-4-ol hydrochloride

• ChemBase ID: 34722
• Molecular Formular: C12H15ClF3NO
• Molecular Mass: 281.7018096
• Monoisotopic Mass: 281.07942645
• SMILES: C(c1cc(C2(CCNCC2)O)ccc1)(F)(F)F.Cl
• Canonical SMILES: OC1(CCNCC1)c1cccc(c1)C(F)(F)F.Cl
• InChI: InChI=1S/C12H14F3NO.ClH/c13-12(14,15)10-3-1-2-9(8-10)11(17)4-6-16-7-5-11;/h1-3,8,16-17H,4-7H2;1H
• InChIKey: SBKPKQORDCJPSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(trifluoromethyl)phenyl]piperidin-4-ol hydrochloride
• IUPAC Traditional name: 4-[3-(trifluoromethyl)phenyl]piperidin-4-ol hydrochloride
• Synonyms: 4-[3-(Trifluoromethyl)phenyl]piperidin-4-ol hydrochloride; 4-(3-(trifluoromethyl)phenyl)piperidin-4-ol hydrochloride

Database IDs

• MDL Number: MFCD00044735
• PubChem SID: 160998029
• PubChem CID: 197746

CALCULATED PROPERTIES

• Acid pKa: 13.932642
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5015453
• LogD (pH = 7.4): -0.31363732
• Log P: 1.6512715
• Molar Refractivity: 58.8936 cm^3
• Polarizability: 22.028955 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Salt Data: HCl