4-bromo-3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazole

C7H4BrF7N2 — CID 87377841

IUPAC4-bromo-3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazole
SMILESCn1cc(Br)c(C(F)(F)C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C7H4BrF7N2/c1-17-2-3(8)4(16-17)5(9,10)6(11,12)7(13,14)15/h2H,1H3
InChIKeyYXQQNAMMHFWHQC-UHFFFAOYSA-N
MW329.01 g/mol
LogP3.47
Rot. Bonds2

About 4-bromo-3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazole

4-bromo-3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazole (PubChem CID 87377841) has the molecular formula C7H4BrF7N2 and a molecular weight of 329.01 g/mol. Its IUPAC name is 4-bromo-3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazole.

Molecular Properties

Compound Name4-bromo-3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazole
PubChem CID87377841
Molecular FormulaC7H4BrF7N2
Molecular Weight329.01 g/mol
Exact Mass327.94
IUPAC Name4-bromo-3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazole
SMILESCn1cc(Br)c(C(F)(F)C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C7H4BrF7N2/c1-17-2-3(8)4(16-17)5(9,10)6(11,12)7(13,14)15/h2H,1H3
InChIKeyYXQQNAMMHFWHQC-UHFFFAOYSA-N
XLogP3.47
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.01
LogP ≤ 53.47
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-3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazole?
The IUPAC name of 4-bromo-3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazole (CID 87377841) is 4-bromo-3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazole.
What is the SMILES notation for 4-bromo-3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazole?
The canonical SMILES for 4-bromo-3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazole is Cn1cc(Br)c(C(F)(F)C(F)(F)C(F)(F)F)n1.
What is the InChIKey of 4-bromo-3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazole?
The InChIKey is YXQQNAMMHFWHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrF7N2/c1-17-2-3(8)4(16-17)5(9,10)6(11,12)7(13,14)15/h2H,1H3.
What are the key properties of 4-bromo-3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazole?
4-bromo-3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazole has a molecular weight of 329.01 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazole is sourced from PubChem (CID 87377841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).