[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methanamine

• ChemBase ID: 279048
• Molecular Formular: C13H18F3N3
• Molecular Mass: 273.2973296
• Monoisotopic Mass: 273.14528225
• SMILES: C(c1cc(c(N2CCN(CC2)C)cc1)CN)(F)(F)F
• Canonical SMILES: NCc1cc(ccc1N1CCN(CC1)C)C(F)(F)F
• InChI: InChI=1S/C13H18F3N3/c1-18-4-6-19(7-5-18)12-3-2-11(13(14,15)16)8-10(12)9-17/h2-3,8H,4-7,9,17H2,1H3
• InChIKey: SYPIKCJHMHJEND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methanamine
• IUPAC Traditional name: [2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methanamine
• Synonyms: [2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methanamine

Database IDs

• MDL Number: MFCD12652176
• PubChem SID: 164334958
• PubChem CID: 43153619

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1110537
• LogD (pH = 7.4): -0.0675011
• Log P: 1.9320261
• Molar Refractivity: 70.9838 cm^3
• Polarizability: 25.854702 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.293

Product Information

• Purity: 95%