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

• ChemBase ID: 284363
• Molecular Formular: C8H11F3N4
• Molecular Mass: 220.1949496
• Monoisotopic Mass: 220.09358103
• SMILES: n12c(nnc1CCC(C(F)(F)F)C2)CN
• Canonical SMILES: NCc1nnc2n1CC(CC2)C(F)(F)F
• InChI: InChI=1S/C8H11F3N4/c9-8(10,11)5-1-2-6-13-14-7(3-12)15(6)4-5/h5H,1-4,12H2
• InChIKey: KYVOJELSYUUTHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22566101
• PubChem SID: 180669894
• PubChem CID: 71756351

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6604767
• LogD (pH = 7.4): -0.93429786
• Log P: -0.27107182
• Molar Refractivity: 49.1156 cm^3
• Polarizability: 17.459896 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C
• Hydrophobicity(logP): -1.143

Product Information

• Purity: 95%