4-bromo-1-(3,3,3-trifluoropropyl)-1H-pyrazole

• ChemBase ID: 248816
• Molecular Formular: C6H6BrF3N2
• Molecular Mass: 243.0244496
• Monoisotopic Mass: 241.96664486
• SMILES: n1n(cc(c1)Br)CCC(F)(F)F
• Canonical SMILES: FC(CCn1ncc(c1)Br)(F)F
• InChI: InChI=1S/C6H6BrF3N2/c7-5-3-11-12(4-5)2-1-6(8,9)10/h3-4H,1-2H2
• InChIKey: LQEUMDCDRJXBAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-(3,3,3-trifluoropropyl)-1H-pyrazole
• IUPAC Traditional name: 4-bromo-1-(3,3,3-trifluoropropyl)pyrazole
• Synonyms: 4-bromo-1-(3,3,3-trifluoropropyl)-1H-pyrazole

Database IDs

• MDL Number: MFCD20353593
• PubChem SID: 164304726
• PubChem CID: 64566558

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0951612
• LogD (pH = 7.4): 2.095184
• Log P: 2.0951846
• Molar Refractivity: 52.4861 cm^3
• Polarizability: 15.334499 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.985

Product Information

• Purity: 95%