[1-methyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]methanamine

• ChemBase ID: 241208
• Molecular Formular: C6H8F3N3
• Molecular Mass: 179.1430296
• Monoisotopic Mass: 179.06703193
• SMILES: c1(c(cnn1C)CN)C(F)(F)F
• Canonical SMILES: NCc1cnn(c1C(F)(F)F)C
• InChI: InChI=1S/C6H8F3N3/c1-12-5(6(7,8)9)4(2-10)3-11-12/h3H,2,10H2,1H3
• InChIKey: RGUPLHDFRSTMGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-methyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]methanamine
• IUPAC Traditional name: [1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methanamine
• Synonyms: [1-methyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]methanamine

Database IDs

• MDL Number: MFCD16620676
• PubChem SID: 164297118
• PubChem CID: 59818031

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5250168
• LogD (pH = 7.4): -1.0935254
• Log P: 0.32472393
• Molar Refractivity: 49.286 cm^3
• Polarizability: 13.598135 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%