5-(2,2,3,3,4,4,4-heptafluorobutoxy)-1H-pyrazole

C7H5F7N2O — CID 141346603

IUPAC5-(2,2,3,3,4,4,4-heptafluorobutoxy)-1H-pyrazole
SMILESFC(F)(F)C(F)(F)C(F)(F)COc1ccn[nH]1
InChIInChI=1S/C7H5F7N2O/c8-5(9,6(10,11)7(12,13)14)3-17-4-1-2-15-16-4/h1-2H,3H2,(H,15,16)
InChIKeyCXHFGQQAKWXEIV-UHFFFAOYSA-N
MW266.12 g/mol
LogP2.62
Rot. Bonds4

About 5-(2,2,3,3,4,4,4-heptafluorobutoxy)-1H-pyrazole

5-(2,2,3,3,4,4,4-heptafluorobutoxy)-1H-pyrazole (PubChem CID 141346603) has the molecular formula C7H5F7N2O and a molecular weight of 266.12 g/mol. Its IUPAC name is 5-(2,2,3,3,4,4,4-heptafluorobutoxy)-1H-pyrazole.

Molecular Properties

Compound Name5-(2,2,3,3,4,4,4-heptafluorobutoxy)-1H-pyrazole
PubChem CID141346603
Molecular FormulaC7H5F7N2O
Molecular Weight266.12 g/mol
Exact Mass266.03
IUPAC Name5-(2,2,3,3,4,4,4-heptafluorobutoxy)-1H-pyrazole
SMILESFC(F)(F)C(F)(F)C(F)(F)COc1ccn[nH]1
InChIInChI=1S/C7H5F7N2O/c8-5(9,6(10,11)7(12,13)14)3-17-4-1-2-15-16-4/h1-2H,3H2,(H,15,16)
InChIKeyCXHFGQQAKWXEIV-UHFFFAOYSA-N
XLogP2.62
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.12
LogP ≤ 52.62
H-Bond Donors ≤ 51
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 5-(2,2,3,3,4,4,4-heptafluorobutoxy)-1H-pyrazole?
The IUPAC name of 5-(2,2,3,3,4,4,4-heptafluorobutoxy)-1H-pyrazole (CID 141346603) is 5-(2,2,3,3,4,4,4-heptafluorobutoxy)-1H-pyrazole.
What is the SMILES notation for 5-(2,2,3,3,4,4,4-heptafluorobutoxy)-1H-pyrazole?
The canonical SMILES for 5-(2,2,3,3,4,4,4-heptafluorobutoxy)-1H-pyrazole is FC(F)(F)C(F)(F)C(F)(F)COc1ccn[nH]1.
What is the InChIKey of 5-(2,2,3,3,4,4,4-heptafluorobutoxy)-1H-pyrazole?
The InChIKey is CXHFGQQAKWXEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F7N2O/c8-5(9,6(10,11)7(12,13)14)3-17-4-1-2-15-16-4/h1-2H,3H2,(H,15,16).
What are the key properties of 5-(2,2,3,3,4,4,4-heptafluorobutoxy)-1H-pyrazole?
5-(2,2,3,3,4,4,4-heptafluorobutoxy)-1H-pyrazole has a molecular weight of 266.12 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2,3,3,4,4,4-heptafluorobutoxy)-1H-pyrazole is sourced from PubChem (CID 141346603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).