4-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole

C11H3BrCl2F6N2 — CID 14402643

IUPAC4-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole
SMILESFC(F)(F)c1cc(Cl)c(-n2cc(Br)c(C(F)(F)F)n2)c(Cl)c1
InChIInChI=1S/C11H3BrCl2F6N2/c12-5-3-22(21-9(5)11(18,19)20)8-6(13)1-4(2-7(8)14)10(15,16)17/h1-3H
InChIKeyKNGALMYXSWDNJK-UHFFFAOYSA-N
MW427.96 g/mol
LogP5.98
Rot. Bonds1

About 4-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole

4-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole (PubChem CID 14402643) has the molecular formula C11H3BrCl2F6N2 and a molecular weight of 427.96 g/mol. Its IUPAC name is 4-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole
PubChem CID14402643
Molecular FormulaC11H3BrCl2F6N2
Molecular Weight427.96 g/mol
Exact Mass425.88
IUPAC Name4-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole
SMILESFC(F)(F)c1cc(Cl)c(-n2cc(Br)c(C(F)(F)F)n2)c(Cl)c1
InChIInChI=1S/C11H3BrCl2F6N2/c12-5-3-22(21-9(5)11(18,19)20)8-6(13)1-4(2-7(8)14)10(15,16)17/h1-3H
InChIKeyKNGALMYXSWDNJK-UHFFFAOYSA-N
XLogP5.98
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.96
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carbonyl chloride
CID 141466675
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfonyl-3-(trifluoromethyl)pyrazole
CID 22618556
2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine
CID 154465784
methyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 14280199
4-(2-bromoethynyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylpyrazole
CID 21188138
4-chloro-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole
CID 18614754
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazole
CID 91517519
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-ethenyl-1,2,4-triazole
CID 22645637
4-[(E)-1,2-dibromo-2-chloroethenyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
CID 87933406
4-(2-bromo-1,2-dichloroethenyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
CID 54070398
4-cyclopropyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
CID 18699453
[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl] thiocyanate
CID 150831946

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole?
The IUPAC name of 4-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole (CID 14402643) is 4-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole is FC(F)(F)c1cc(Cl)c(-n2cc(Br)c(C(F)(F)F)n2)c(Cl)c1.
What is the InChIKey of 4-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole?
The InChIKey is KNGALMYXSWDNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H3BrCl2F6N2/c12-5-3-22(21-9(5)11(18,19)20)8-6(13)1-4(2-7(8)14)10(15,16)17/h1-3H.
What are the key properties of 4-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole?
4-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole has a molecular weight of 427.96 g/mol, XLogP of 5.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 14402643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).