2-[4-(trifluoromethyl)phenyl]piperazine

• ChemBase ID: 66286
• Molecular Formular: C11H13F3N2
• Molecular Mass: 230.2295296
• Monoisotopic Mass: 230.10308309
• SMILES: N1C(CNCC1)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: FC(c1ccc(cc1)C1NCCNC1)(F)F
• InChI: InChI=1S/C11H13F3N2/c12-11(13,14)9-3-1-8(2-4-9)10-7-15-5-6-16-10/h1-4,10,15-16H,5-7H2
• InChIKey: NLNCQJXRJLNBOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(trifluoromethyl)phenyl]piperazine
• IUPAC Traditional name: 2-[4-(trifluoromethyl)phenyl]piperazine
• Synonyms: 2-(4-Trifluoromethylphenyl)piperazine

Database IDs

• CAS Number: 185110-19-4
• MDL Number: MFCD05864678
• PubChem SID: 162032024
• PubChem CID: 3659177

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1607244
• LogD (pH = 7.4): 0.33503595
• Log P: 1.9332819
• Molar Refractivity: 55.7053 cm^3
• Polarizability: 21.048195 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%