3-propyl-1-[3-(trifluoromethyl)phenyl]piperazine

• ChemBase ID: 248050
• Molecular Formular: C14H19F3N2
• Molecular Mass: 272.3092696
• Monoisotopic Mass: 272.15003328
• SMILES: C(c1cc(N2CC(NCC2)CCC)ccc1)(F)(F)F
• Canonical SMILES: CCCC1NCCN(C1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H19F3N2/c1-2-4-12-10-19(8-7-18-12)13-6-3-5-11(9-13)14(15,16)17/h3,5-6,9,12,18H,2,4,7-8,10H2,1H3
• InChIKey: OFPBLNVFJAGYQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-propyl-1-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC Traditional name: 3-propyl-1-[3-(trifluoromethyl)phenyl]piperazine
• Synonyms: 3-propyl-1-[3-(trifluoromethyl)phenyl]piperazine

Database IDs

• MDL Number: MFCD20873046
• PubChem SID: 164303960
• PubChem CID: 64924394

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7250845
• LogD (pH = 7.4): 2.118088
• Log P: 3.806876
• Molar Refractivity: 70.7595 cm^3
• Polarizability: 26.153147 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.343

Product Information

• Purity: 95%