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

• ChemBase ID: 31352
• Molecular Formular: C7H10F3N3
• Molecular Mass: 193.1696096
• Monoisotopic Mass: 193.082682
• SMILES: c1(nn(cc1)CCCN)C(F)(F)F
• Canonical SMILES: NCCCn1ccc(n1)C(F)(F)F
• InChI: InChI=1S/C7H10F3N3/c8-7(9,10)6-2-5-13(12-6)4-1-3-11/h2,5H,1,3-4,11H2
• InChIKey: WTBFWCUKDVZZJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(trifluoromethyl)-1H-pyrazol-1-yl]propan-1-amine
• IUPAC Traditional name: 3-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-amine
• Synonyms: 3-(3-Trifluoromethyl-pyrazol-1-yl)-propylamine

Database IDs

• MDL Number: MFCD04970069
• PubChem SID: 160994659
• PubChem CID: 19620743

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0980926
• LogD (pH = 7.4): -1.7371138
• Log P: 0.9277806
• Molar Refractivity: 53.3783 cm^3
• Polarizability: 15.38138 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false