N-(2-aminoethyl)-5-(trifluoromethyl)pyridin-2-amine

• ChemBase ID: 95221
• Molecular Formular: C8H10F3N3
• Molecular Mass: 205.1803096
• Monoisotopic Mass: 205.082682
• SMILES: n1c(ccc(c1)C(F)(F)F)NCCN
• Canonical SMILES: NCCNc1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C8H10F3N3/c9-8(10,11)6-1-2-7(14-5-6)13-4-3-12/h1-2,5H,3-4,12H2,(H,13,14)
• InChIKey: PFGNVKSFFSSFEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-5-(trifluoromethyl)pyridin-2-amine
• IUPAC Traditional name: N-(2-aminoethyl)-5-(trifluoromethyl)pyridin-2-amine
• Synonyms: N1-[5-(Trifluoromethyl)pyridin-2-yl]ethane-1,2-diamine

Database IDs

• MDL Number: MFCD00816592
• PubChem SID: 162081871
• PubChem CID: 2779424

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.10522
• LogD (pH = 7.4): -1.2524849
• Log P: 0.9036737
• Molar Refractivity: 48.3319 cm^3
• Polarizability: 16.973825 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic