4-bromo-1-{[4-(trifluoromethyl)phenyl]methyl}-1H-pyrazole

• ChemBase ID: 286600
• Molecular Formular: C11H8BrF3N2
• Molecular Mass: 305.0938296
• Monoisotopic Mass: 303.98229493
• SMILES: n1(ncc(c1)Br)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: FC(c1ccc(cc1)Cn1ncc(c1)Br)(F)F
• InChI: InChI=1S/C11H8BrF3N2/c12-10-5-16-17(7-10)6-8-1-3-9(4-2-8)11(13,14)15/h1-5,7H,6H2
• InChIKey: HLKXNRCHDNVDPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-{[4-(trifluoromethyl)phenyl]methyl}-1H-pyrazole
• IUPAC Traditional name: 4-bromo-1-{[4-(trifluoromethyl)phenyl]methyl}pyrazole
• Synonyms: 4-bromo-1-{[4-(trifluoromethyl)phenyl]methyl}-1H-pyrazole

Database IDs

• MDL Number: MFCD16502324
• PubChem SID: 180672131
• PubChem CID: 60588350

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7721589
• LogD (pH = 7.4): 3.7721798
• Log P: 3.77218
• Molar Refractivity: 73.1705 cm^3
• Polarizability: 22.673904 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.054

Product Information

• Purity: 95%