[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methanamine

• ChemBase ID: 241962
• Molecular Formular: C6H8F3N3
• Molecular Mass: 179.1430296
• Monoisotopic Mass: 179.06703193
• SMILES: c1(c(cn(n1)C)CN)C(F)(F)F
• Canonical SMILES: NCc1cn(nc1C(F)(F)F)C
• InChI: InChI=1S/C6H8F3N3/c1-12-3-4(2-10)5(11-12)6(7,8)9/h3H,2,10H2,1H3
• InChIKey: QGLGYTXANSSOOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methanamine
• IUPAC Traditional name: [1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanamine
• Synonyms: [1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methanamine

Database IDs

• MDL Number: MFCD12403325
• PubChem SID: 164297872
• PubChem CID: 53487050

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0632641
• LogD (pH = 7.4): -0.6389721
• Log P: 0.7905731
• Molar Refractivity: 49.0365 cm^3
• Polarizability: 13.598813 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.254

Product Information

• Purity: 95%