4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}butan-1-ol hydrochloride

• ChemBase ID: 245419
• Molecular Formular: C15H22ClF3N2O
• Molecular Mass: 338.7961896
• Monoisotopic Mass: 338.13727567
• SMILES: C(c1cc(N2CCN(CC2)CCCCO)ccc1)(F)(F)F.Cl
• Canonical SMILES: OCCCCN1CCN(CC1)c1cccc(c1)C(F)(F)F.Cl
• InChI: InChI=1S/C15H21F3N2O.ClH/c16-15(17,18)13-4-3-5-14(12-13)20-9-7-19(8-10-20)6-1-2-11-21;/h3-5,12,21H,1-2,6-11H2;1H
• InChIKey: YWBVHBNFYLEKNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}butan-1-ol hydrochloride
• IUPAC Traditional name: 4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}butan-1-ol hydrochloride
• Synonyms: 4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}butan-1-ol hydrochloride

Database IDs

• MDL Number: MFCD23144060
• PubChem SID: 164301329
• PubChem CID: 71757707

CALCULATED PROPERTIES

• Acid pKa: 15.972566
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.15439801
• LogD (pH = 7.4): 1.9251348
• Log P: 2.693478
• Molar Refractivity: 78.3127 cm^3
• Polarizability: 28.65588 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.941

Product Information

• Purity: 95%