3-[4-bromo-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanenitrile

• ChemBase ID: 274876
• Molecular Formular: C7H5BrF3N3
• Molecular Mass: 268.0339096
• Monoisotopic Mass: 266.96189384
• SMILES: c1(c(cn(n1)CCC#N)Br)C(F)(F)F
• Canonical SMILES: N#CCCn1cc(c(n1)C(F)(F)F)Br
• InChI: InChI=1S/C7H5BrF3N3/c8-5-4-14(3-1-2-12)13-6(5)7(9,10)11/h4H,1,3H2
• InChIKey: JBILOXGHOAFQSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-bromo-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanenitrile
• IUPAC Traditional name: 3-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]propanenitrile
• Synonyms: 3-[4-bromo-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanenitrile

Database IDs

• MDL Number: MFCD18839006
• PubChem SID: 164330786
• PubChem CID: 54593408

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.206502
• LogD (pH = 7.4): 2.2065022
• Log P: 2.2065022
• Molar Refractivity: 57.9492 cm^3
• Polarizability: 17.134108 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.77

Product Information

• Purity: 95%