N-{2-[(4,4,4-trifluorobutan-2-yl)amino]ethyl}pyridin-3-amine

• ChemBase ID: 821885
• Molecular Formular: C11H16F3N3
• Molecular Mass: 247.2600496
• Monoisotopic Mass: 247.12963219
• SMILES: C(CC(NCCNc1cnccc1)C)(F)(F)F
• Canonical SMILES: CC(CC(F)(F)F)NCCNc1cccnc1
• InChI: InChI=1S/C11H16F3N3/c1-9(7-11(12,13)14)16-5-6-17-10-3-2-4-15-8-10/h2-4,8-9,16-17H,5-7H2,1H3
• InChIKey: WZUSLJOQHIVJRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(4,4,4-trifluorobutan-2-yl)amino]ethyl}pyridin-3-amine
• IUPAC Traditional name: N-{2-[(4,4,4-trifluorobutan-2-yl)amino]ethyl}pyridin-3-amine
• Synonyms: N-pyridin-3-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): -1.9325967
• LogD (pH = 7.4): -0.031779762
• Log P: 1.3069637
• Molar Refractivity: 61.14 cm^3
• Polarizability: 22.403141 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: 1.51
• LOG S: -1.28
• Polar Surface Area: 36.95 Å^2
• Rotatable Bonds: 6