2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]ethan-1-amine

• ChemBase ID: 31351
• Molecular Formular: C6H8F3N3
• Molecular Mass: 179.1430296
• Monoisotopic Mass: 179.06703193
• SMILES: c1(nn(cc1)CCN)C(F)(F)F
• Canonical SMILES: NCCn1ccc(n1)C(F)(F)F
• InChI: InChI=1S/C6H8F3N3/c7-6(8,9)5-1-3-12(11-5)4-2-10/h1,3H,2,4,10H2
• InChIKey: OBZDBRBYLJWVPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]ethan-1-amine
• IUPAC Traditional name: 2-[3-(trifluoromethyl)pyrazol-1-yl]ethanamine
• Synonyms: 2-(3-Trifluoromethyl-pyrazol-1-yl)-ethylamine

Database IDs

• MDL Number: MFCD04970067
• PubChem SID: 160994658
• PubChem CID: 19620741

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1323175
• LogD (pH = 7.4): -1.3060855
• Log P: 0.86782086
• Molar Refractivity: 48.5129 cm^3
• Polarizability: 13.602102 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false