2-[4-bromo-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethan-1-amine

• ChemBase ID: 274875
• Molecular Formular: C6H7BrF3N3
• Molecular Mass: 258.0390896
• Monoisotopic Mass: 256.9775439
• SMILES: c1(c(cn(n1)CCN)Br)C(F)(F)F
• Canonical SMILES: NCCn1cc(c(n1)C(F)(F)F)Br
• InChI: InChI=1S/C6H7BrF3N3/c7-4-3-13(2-1-11)12-5(4)6(8,9)10/h3H,1-2,11H2
• InChIKey: YXZOUPYKDYTKSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-bromo-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethan-1-amine
• IUPAC Traditional name: 2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]ethanamine
• Synonyms: 2-[4-bromo-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethan-1-amine

Database IDs

• MDL Number: MFCD06804843
• PubChem SID: 164330785
• PubChem CID: 19621832

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3635623
• LogD (pH = 7.4): -0.53731275
• Log P: 1.6365736
• Molar Refractivity: 56.1357 cm^3
• Polarizability: 16.81241 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.562

Product Information

• Purity: 95%