2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethan-1-amine

• ChemBase ID: 28367
• Molecular Formular: C7H10F3N3
• Molecular Mass: 193.1696096
• Monoisotopic Mass: 193.082682
• SMILES: c1(nn(c(c1)C)CCN)C(F)(F)F
• Canonical SMILES: NCCn1nc(cc1C)C(F)(F)F
• InChI: InChI=1S/C7H10F3N3/c1-5-4-6(7(8,9)10)12-13(5)3-2-11/h4H,2-3,11H2,1H3
• InChIKey: SHUCOXQGYVIPDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethan-1-amine
• IUPAC Traditional name: 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanamine
• Synonyms: 2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethanamine; 2-[5-Methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-ethanamine

Database IDs

• CAS Number: 925154-89-8
• MDL Number: MFCD04967724
• PubChem SID: 160991674
• PubChem CID: 16640649

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9327315
• LogD (pH = 7.4): -1.1062144
• Log P: 1.0673822
• Molar Refractivity: 53.6626 cm^3
• Polarizability: 15.313295 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