3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole

C10H7F9N2 — CID 12031293

IUPAC3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)c1n[nH]c2c1CCC2
InChIInChI=1S/C10H7F9N2/c11-7(12,6-4-2-1-3-5(4)20-21-6)8(13,14)9(15,16)10(17,18)19/h1-3H2,(H,20,21)
InChIKeySQZPNJMZPCDRSW-UHFFFAOYSA-N
MW326.16 g/mol
LogP3.82
Rot. Bonds3

About 3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole

3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole (PubChem CID 12031293) has the molecular formula C10H7F9N2 and a molecular weight of 326.16 g/mol. Its IUPAC name is 3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole.

Molecular Properties

Compound Name3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole
PubChem CID12031293
Molecular FormulaC10H7F9N2
Molecular Weight326.16 g/mol
Exact Mass326.05
IUPAC Name3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)c1n[nH]c2c1CCC2
InChIInChI=1S/C10H7F9N2/c11-7(12,6-4-2-1-3-5(4)20-21-6)8(13,14)9(15,16)10(17,18)19/h1-3H2,(H,20,21)
InChIKeySQZPNJMZPCDRSW-UHFFFAOYSA-N
XLogP3.82
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.16
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole?
The IUPAC name of 3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole (CID 12031293) is 3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole.
What is the SMILES notation for 3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole?
The canonical SMILES for 3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)c1n[nH]c2c1CCC2.
What is the InChIKey of 3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole?
The InChIKey is SQZPNJMZPCDRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F9N2/c11-7(12,6-4-2-1-3-5(4)20-21-6)8(13,14)9(15,16)10(17,18)19/h1-3H2,(H,20,21).
What are the key properties of 3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole?
3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole has a molecular weight of 326.16 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole is sourced from PubChem (CID 12031293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).