1-[4-bromo-2-(trifluoromethyl)phenyl]piperazine

• ChemBase ID: 269450
• Molecular Formular: C11H12BrF3N2
• Molecular Mass: 309.1255896
• Monoisotopic Mass: 308.01359505
• SMILES: c1(C(F)(F)F)c(N2CCNCC2)ccc(c1)Br
• Canonical SMILES: Brc1ccc(c(c1)C(F)(F)F)N1CCNCC1
• InChI: InChI=1S/C11H12BrF3N2/c12-8-1-2-10(9(7-8)11(13,14)15)17-5-3-16-4-6-17/h1-2,7,16H,3-6H2
• InChIKey: PSWUXRIQDCPOBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-bromo-2-(trifluoromethyl)phenyl]piperazine
• IUPAC Traditional name: 1-[4-bromo-2-(trifluoromethyl)phenyl]piperazine
• Synonyms: 1-[4-bromo-2-(trifluoromethyl)phenyl]piperazine

Database IDs

• MDL Number: MFCD12752023
• PubChem SID: 164325360
• PubChem CID: 50989358

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.20956287
• LogD (pH = 7.4): 1.7539465
• Log P: 3.1919625
• Molar Refractivity: 64.8385 cm^3
• Polarizability: 23.747988 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.689

Product Information

• Purity: 95%