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

• ChemBase ID: 245491
• Molecular Formular: C8H12F2N4
• Molecular Mass: 202.2044864
• Monoisotopic Mass: 202.10300284
• SMILES: c1(n2c(nn1)CCC(C2)CN)C(F)F
• Canonical SMILES: NCC1CCc2n(C1)c(nn2)C(F)F
• InChI: InChI=1S/C8H12F2N4/c9-7(10)8-13-12-6-2-1-5(3-11)4-14(6)8/h5,7H,1-4,11H2
• InChIKey: TVXXXCINSMRGOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD23144074
• PubChem SID: 164301401
• PubChem CID: 71757723

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.7129424
• LogD (pH = 7.4): -3.3606114
• Log P: -0.6866556
• Molar Refractivity: 48.6012 cm^3
• Polarizability: 17.54981 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.411

Product Information

• Purity: 95%