4-bromo-1-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrazole

C8H4BrF9N2 — CID 87377882

IUPAC4-bromo-1-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrazole
SMILESCn1cc(Br)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C8H4BrF9N2/c1-20-2-3(9)4(19-20)5(10,11)6(12,13)7(14,15)8(16,17)18/h2H,1H3
InChIKeyYJDPIAHFNGNLIE-UHFFFAOYSA-N
MW379.02 g/mol
LogP4.11
Rot. Bonds3

About 4-bromo-1-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrazole

4-bromo-1-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrazole (PubChem CID 87377882) has the molecular formula C8H4BrF9N2 and a molecular weight of 379.02 g/mol. Its IUPAC name is 4-bromo-1-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrazole.

Molecular Properties

Compound Name4-bromo-1-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrazole
PubChem CID87377882
Molecular FormulaC8H4BrF9N2
Molecular Weight379.02 g/mol
Exact Mass377.94
IUPAC Name4-bromo-1-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrazole
SMILESCn1cc(Br)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C8H4BrF9N2/c1-20-2-3(9)4(19-20)5(10,11)6(12,13)7(14,15)8(16,17)18/h2H,1H3
InChIKeyYJDPIAHFNGNLIE-UHFFFAOYSA-N
XLogP4.11
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.02
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrazole?
The IUPAC name of 4-bromo-1-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrazole (CID 87377882) is 4-bromo-1-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrazole.
What is the SMILES notation for 4-bromo-1-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrazole?
The canonical SMILES for 4-bromo-1-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrazole is Cn1cc(Br)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n1.
What is the InChIKey of 4-bromo-1-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrazole?
The InChIKey is YJDPIAHFNGNLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF9N2/c1-20-2-3(9)4(19-20)5(10,11)6(12,13)7(14,15)8(16,17)18/h2H,1H3.
What are the key properties of 4-bromo-1-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrazole?
4-bromo-1-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrazole has a molecular weight of 379.02 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrazole is sourced from PubChem (CID 87377882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).