{2-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]phenyl}methanamine

• ChemBase ID: 100353
• Molecular Formular: C12H12F3N3
• Molecular Mass: 255.2389896
• Monoisotopic Mass: 255.09833206
• SMILES: n1(nc(cc1c1c(cccc1)CN)C(F)(F)F)C
• Canonical SMILES: NCc1ccccc1c1cc(nn1C)C(F)(F)F
• InChI: InChI=1S/C12H12F3N3/c1-18-10(6-11(17-18)12(13,14)15)9-5-3-2-4-8(9)7-16/h2-6H,7,16H2,1H3
• InChIKey: LAEYZMDFNCMFNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]phenyl}methanamine
• IUPAC Traditional name: {2-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl}methanamine
• Synonyms: 2-[1-Methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]benzylamine 97%

Database IDs

• CAS Number: 910095-35-1
• MDL Number: MFCD09817513
• PubChem SID: 162086459
• PubChem CID: 24229661

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6426702
• LogD (pH = 7.4): 0.17999417
• Log P: 2.3577995
• Molar Refractivity: 74.0502 cm^3
• Polarizability: 24.180513 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 120°C/0.1mm

Safety Information

• Storage Warning: Corrosive