3-propyl-1-[3-(trifluoromethyl)phenyl]piperazine hydrochloride

• ChemBase ID: 248465
• Molecular Formular: C14H20ClF3N2
• Molecular Mass: 308.7702096
• Monoisotopic Mass: 308.12671099
• SMILES: C(c1cc(N2CC(NCC2)CCC)ccc1)(F)(F)F.Cl
• Canonical SMILES: CCCC1NCCN(C1)c1cccc(c1)C(F)(F)F.Cl
• InChI: InChI=1S/C14H19F3N2.ClH/c1-2-4-12-10-19(8-7-18-12)13-6-3-5-11(9-13)14(15,16)17;/h3,5-6,9,12,18H,2,4,7-8,10H2,1H3;1H
• InChIKey: GVUMIENLAHBJOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-propyl-1-[3-(trifluoromethyl)phenyl]piperazine hydrochloride
• IUPAC Traditional name: 3-propyl-1-[3-(trifluoromethyl)phenyl]piperazine hydrochloride
• Synonyms: 3-propyl-1-[3-(trifluoromethyl)phenyl]piperazine hydrochloride

Database IDs

• PubChem SID: 164304375
• PubChem CID: 71758506

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7250845
• LogD (pH = 7.4): 2.118088
• Log P: 3.806876
• Molar Refractivity: 70.7595 cm^3
• Polarizability: 26.153147 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.343

Product Information

• Purity: 95%