4-methyl-N-{2-[(4,4,4-trifluorobutan-2-yl)amino]ethyl}pyridin-2-amine

• ChemBase ID: 322964
• Molecular Formular: C12H18F3N3
• Molecular Mass: 261.2866296
• Monoisotopic Mass: 261.14528225
• SMILES: C(CC(NCCNc1nccc(c1)C)C)(F)(F)F
• Canonical SMILES: CC(CC(F)(F)F)NCCNc1nccc(c1)C
• InChI: InChI=1S/C12H18F3N3/c1-9-3-4-17-11(7-9)18-6-5-16-10(2)8-12(13,14)15/h3-4,7,10,16H,5-6,8H2,1-2H3,(H,17,18)
• InChIKey: DIOVNJRYRXBEMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-{2-[(4,4,4-trifluorobutan-2-yl)amino]ethyl}pyridin-2-amine
• IUPAC Traditional name: 4-methyl-N-{2-[(4,4,4-trifluorobutan-2-yl)amino]ethyl}pyridin-2-amine
• Synonyms: N-(4-methylpyridin-2-yl)-N'-(3,3,3-trifluoro-1-methylpropyl)ethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9330928
• LogD (pH = 7.4): 1.1165391
• Log P: 2.4331458
• Molar Refractivity: 66.4947 cm^3
• Polarizability: 24.145672 Å^3
• Polar Surface Area: 36.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.01
• LOG S: -1.81
• Polar Surface Area: 36.95 Å^2
• Rotatable Bonds: 6