[8-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanamine

• ChemBase ID: 284364
• Molecular Formular: C8H11F3N4
• Molecular Mass: 220.1949496
• Monoisotopic Mass: 220.09358103
• SMILES: c12n(c(nn1)CN)CCCC2C(F)(F)F
• Canonical SMILES: NCc1nnc2n1CCCC2C(F)(F)F
• InChI: InChI=1S/C8H11F3N4/c9-8(10,11)5-2-1-3-15-6(4-12)13-14-7(5)15/h5H,1-4,12H2
• InChIKey: CHNSMJPAYBYFIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [8-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanamine
• IUPAC Traditional name: [8-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanamine
• Synonyms: [8-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanamine

Database IDs

• MDL Number: MFCD22628562
• PubChem SID: 180669895
• PubChem CID: 73994629

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.302848
• LogD (pH = 7.4): -0.6094232
• Log P: 0.018984817
• Molar Refractivity: 49.3701 cm^3
• Polarizability: 17.45722 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Hydrophobicity(logP): -0.913

Product Information

• Purity: 95%