2,2,3,3,4,4,4-heptafluoro-1-(4-methylpyrazol-1-yl)butan-1-one

C8H5F7N2O — CID 91704498

IUPAC2,2,3,3,4,4,4-heptafluoro-1-(4-methylpyrazol-1-yl)butan-1-one
SMILESCc1cnn(C(=O)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C8H5F7N2O/c1-4-2-16-17(3-4)5(18)6(9,10)7(11,12)8(13,14)15/h2-3H,1H3
InChIKeyVMFUBLBXLBNKHY-UHFFFAOYSA-N
MW278.13 g/mol
LogP2.66
Rot. Bonds2

About 2,2,3,3,4,4,4-heptafluoro-1-(4-methylpyrazol-1-yl)butan-1-one

2,2,3,3,4,4,4-heptafluoro-1-(4-methylpyrazol-1-yl)butan-1-one (PubChem CID 91704498) has the molecular formula C8H5F7N2O and a molecular weight of 278.13 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluoro-1-(4-methylpyrazol-1-yl)butan-1-one.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluoro-1-(4-methylpyrazol-1-yl)butan-1-one
PubChem CID91704498
Molecular FormulaC8H5F7N2O
Molecular Weight278.13 g/mol
Exact Mass278.03
IUPAC Name2,2,3,3,4,4,4-heptafluoro-1-(4-methylpyrazol-1-yl)butan-1-one
SMILESCc1cnn(C(=O)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C8H5F7N2O/c1-4-2-16-17(3-4)5(18)6(9,10)7(11,12)8(13,14)15/h2-3H,1H3
InChIKeyVMFUBLBXLBNKHY-UHFFFAOYSA-N
XLogP2.66
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.13
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2,2,3,3,4,4,4-heptafluoro-1-(4-methylpyrazol-1-yl)butan-1-one?
The IUPAC name of 2,2,3,3,4,4,4-heptafluoro-1-(4-methylpyrazol-1-yl)butan-1-one (CID 91704498) is 2,2,3,3,4,4,4-heptafluoro-1-(4-methylpyrazol-1-yl)butan-1-one.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluoro-1-(4-methylpyrazol-1-yl)butan-1-one?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluoro-1-(4-methylpyrazol-1-yl)butan-1-one is Cc1cnn(C(=O)C(F)(F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluoro-1-(4-methylpyrazol-1-yl)butan-1-one?
The InChIKey is VMFUBLBXLBNKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F7N2O/c1-4-2-16-17(3-4)5(18)6(9,10)7(11,12)8(13,14)15/h2-3H,1H3.
What are the key properties of 2,2,3,3,4,4,4-heptafluoro-1-(4-methylpyrazol-1-yl)butan-1-one?
2,2,3,3,4,4,4-heptafluoro-1-(4-methylpyrazol-1-yl)butan-1-one has a molecular weight of 278.13 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluoro-1-(4-methylpyrazol-1-yl)butan-1-one is sourced from PubChem (CID 91704498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).