3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)-4,5,6,7-tetrahydro-1H-indazole

C12H9F11N2 — CID 10000444

IUPAC3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)-4,5,6,7-tetrahydro-1H-indazole
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1n[nH]c2c1CCCC2
InChIInChI=1S/C12H9F11N2/c13-8(14,7-5-3-1-2-4-6(5)24-25-7)9(15,16)10(17,18)11(19,20)12(21,22)23/h1-4H2,(H,24,25)
InChIKeyAECNIBDQLYLYSA-UHFFFAOYSA-N
MW390.20 g/mol
LogP4.85
Rot. Bonds4

About 3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)-4,5,6,7-tetrahydro-1H-indazole

3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)-4,5,6,7-tetrahydro-1H-indazole (PubChem CID 10000444) has the molecular formula C12H9F11N2 and a molecular weight of 390.20 g/mol. Its IUPAC name is 3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)-4,5,6,7-tetrahydro-1H-indazole.

Molecular Properties

Compound Name3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)-4,5,6,7-tetrahydro-1H-indazole
PubChem CID10000444
Molecular FormulaC12H9F11N2
Molecular Weight390.20 g/mol
Exact Mass390.06
IUPAC Name3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)-4,5,6,7-tetrahydro-1H-indazole
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1n[nH]c2c1CCCC2
InChIInChI=1S/C12H9F11N2/c13-8(14,7-5-3-1-2-4-6(5)24-25-7)9(15,16)10(17,18)11(19,20)12(21,22)23/h1-4H2,(H,24,25)
InChIKeyAECNIBDQLYLYSA-UHFFFAOYSA-N
XLogP4.85
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.20
LogP ≤ 54.85
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-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)-4,5,6,7-tetrahydro-1H-indazole?
The IUPAC name of 3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)-4,5,6,7-tetrahydro-1H-indazole (CID 10000444) is 3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)-4,5,6,7-tetrahydro-1H-indazole.
What is the SMILES notation for 3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)-4,5,6,7-tetrahydro-1H-indazole?
The canonical SMILES for 3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)-4,5,6,7-tetrahydro-1H-indazole is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1n[nH]c2c1CCCC2.
What is the InChIKey of 3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)-4,5,6,7-tetrahydro-1H-indazole?
The InChIKey is AECNIBDQLYLYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F11N2/c13-8(14,7-5-3-1-2-4-6(5)24-25-7)9(15,16)10(17,18)11(19,20)12(21,22)23/h1-4H2,(H,24,25).
What are the key properties of 3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)-4,5,6,7-tetrahydro-1H-indazole?
3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)-4,5,6,7-tetrahydro-1H-indazole has a molecular weight of 390.20 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)-4,5,6,7-tetrahydro-1H-indazole is sourced from PubChem (CID 10000444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).