4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}aniline

• ChemBase ID: 94886
• Molecular Formular: C17H18F3N3
• Molecular Mass: 321.3401296
• Monoisotopic Mass: 321.14528225
• SMILES: N1(c2cccc(c2)C(F)(F)F)CCN(c2ccc(cc2)N)CC1
• Canonical SMILES: Nc1ccc(cc1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H18F3N3/c18-17(19,20)13-2-1-3-16(12-13)23-10-8-22(9-11-23)15-6-4-14(21)5-7-15/h1-7,12H,8-11,21H2
• InChIKey: RWRGFFIAPATXCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}aniline
• IUPAC Traditional name: 4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}aniline
• Synonyms: 1-(4-Aminophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine

Database IDs

• MDL Number: MFCD08458069
• PubChem SID: 162081540
• PubChem CID: 26985384

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3430896
• LogD (pH = 7.4): 3.855651
• Log P: 3.868452
• Molar Refractivity: 87.7093 cm^3
• Polarizability: 30.967222 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant