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

• ChemBase ID: 274879
• Molecular Formular: C6H3BrF3N3
• Molecular Mass: 254.0073296
• Monoisotopic Mass: 252.94624377
• SMILES: c1(c(cn(n1)CC#N)Br)C(F)(F)F
• Canonical SMILES: N#CCn1cc(c(n1)C(F)(F)F)Br
• InChI: InChI=1S/C6H3BrF3N3/c7-4-3-13(2-1-11)12-5(4)6(8,9)10/h3H,2H2
• InChIKey: RRVWWHARSPTQML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18839008
• PubChem SID: 164330789
• PubChem CID: 54593410

CALCULATED PROPERTIES

• Acid pKa: 11.532247
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.969489
• LogD (pH = 7.4): 1.9694575
• Log P: 1.9694895
• Molar Refractivity: 53.2498 cm^3
• Polarizability: 15.40412 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.507

Product Information

• Purity: 95%