N1-[4-(trifluoromethyl)pyridin-2-yl]ethane-1,2-diamine

• ChemBase ID: 706810
• Molecular Formular: C8H10F3N3
• Molecular Mass: 205.1803096
• Monoisotopic Mass: 205.082682
• SMILES: C(c1cc(ncc1)NCCN)(F)(F)F
• Canonical SMILES: NCCNc1nccc(c1)C(F)(F)F
• InChI: InChI=1S/C8H10F3N3/c9-8(10,11)6-1-3-13-7(5-6)14-4-2-12/h1,3,5H,2,4,12H2,(H,13,14)
• InChIKey: UBPKATZGLLTBHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N1-[4-(trifluoromethyl)pyridin-2-yl]ethane-1,2-diamine
• IUPAC Traditional name: N1-[4-(trifluoromethyl)pyridin-2-yl]ethane-1,2-diamine
• Synonyms: (2-aminoethyl)[4-(trifluoromethyl)-2-pyridinyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1620452
• LogD (pH = 7.4): -1.2532715
• Log P: 0.9036737
• Molar Refractivity: 48.3319 cm^3
• Polarizability: 16.97301 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.54
• LOG S: -1.0
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 3