2-{4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}ethan-1-amine

• ChemBase ID: 255715
• Molecular Formular: C12H17F3N4
• Molecular Mass: 274.2853896
• Monoisotopic Mass: 274.14053122
• SMILES: C(c1cnc(N2CCN(CC2)CCN)cc1)(F)(F)F
• Canonical SMILES: NCCN1CCN(CC1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C12H17F3N4/c13-12(14,15)10-1-2-11(17-9-10)19-7-5-18(4-3-16)6-8-19/h1-2,9H,3-8,16H2
• InChIKey: RGRQJSPXZNQDSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}ethan-1-amine
• IUPAC Traditional name: 2-{4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}ethanamine
• Synonyms: 2-{4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}ethanamine

Database IDs

• MDL Number: MFCD09971666
• PubChem SID: 164311625
• PubChem CID: 42889598

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8397076
• LogD (pH = 7.4): -0.561531
• Log P: 1.386059
• Molar Refractivity: 68.6168 cm^3
• Polarizability: 25.02875 Å^3
• Polar Surface Area: 45.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.113

Product Information

• Purity: 95%