2-{4-[2-amino-4-(trifluoromethyl)phenyl]piperazin-1-yl}ethan-1-ol

• ChemBase ID: 47675
• Molecular Formular: C13H18F3N3O
• Molecular Mass: 289.2967296
• Monoisotopic Mass: 289.14019687
• SMILES: C(c1cc(c(N2CCN(CC2)CCO)cc1)N)(F)(F)F
• Canonical SMILES: OCCN1CCN(CC1)c1ccc(cc1N)C(F)(F)F
• InChI: InChI=1S/C13H18F3N3O/c14-13(15,16)10-1-2-12(11(17)9-10)19-5-3-18(4-6-19)7-8-20/h1-2,9,20H,3-8,17H2
• InChIKey: VSSSBYVDJBODTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-amino-4-(trifluoromethyl)phenyl]piperazin-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[2-amino-4-(trifluoromethyl)phenyl]piperazin-1-yl}ethanol
• Synonyms: 2-{4-[2-Amino-4-(trifluoromethyl)phenyl]-1-piperazinyl}-1-ethanol

Database IDs

• MDL Number: MFCD12676535
• PubChem SID: 162052438
• PubChem CID: 43501350

CALCULATED PROPERTIES

• Acid pKa: 15.593097
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.76421356
• LogD (pH = 7.4): 0.8973689
• Log P: 1.2872298
• Molar Refractivity: 73.5031 cm^3
• Polarizability: 26.192675 Å^3
• Polar Surface Area: 52.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false