1-{[4-(trifluoromethyl)phenyl]methyl}piperazine dihydrochloride

• ChemBase ID: 251351
• Molecular Formular: C12H17Cl2F3N2
• Molecular Mass: 317.1779896
• Monoisotopic Mass: 316.07208857
• SMILES: C(c1ccc(CN2CCNCC2)cc1)(F)(F)F.Cl.Cl
• Canonical SMILES: FC(c1ccc(cc1)CN1CCNCC1)(F)F.Cl.Cl
• InChI: InChI=1S/C12H15F3N2.2ClH/c13-12(14,15)11-3-1-10(2-4-11)9-17-7-5-16-6-8-17;;/h1-4,16H,5-9H2;2*1H
• InChIKey: KQPPVBJMKDDPJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(trifluoromethyl)phenyl]methyl}piperazine dihydrochloride
• IUPAC Traditional name: 1-{[4-(trifluoromethyl)phenyl]methyl}piperazine dihydrochloride
• Synonyms: 1-[4-(trifluoromethyl)benzyl]piperazine dihydrochloride

Database IDs

• CAS Number: 107890-32-4
• MDL Number: MFCD07687255
• PubChem SID: 164307261
• PubChem CID: 16265347

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.937643
• LogD (pH = 7.4): 0.39972594
• Log P: 2.2565627
• Molar Refractivity: 61.3298 cm^3
• Polarizability: 22.867281 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.758

Product Information

• Purity: 95%
• Salt Data: 2HCl