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

C11H9F9N2 — CID 12031295

IUPAC3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4,5,6,7-tetrahydro-1H-indazole
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)c1n[nH]c2c1CCCC2
InChIInChI=1S/C11H9F9N2/c12-8(13,9(14,15)10(16,17)11(18,19)20)7-5-3-1-2-4-6(5)21-22-7/h1-4H2,(H,21,22)
InChIKeyWLUXBABHJQVFMA-UHFFFAOYSA-N
MW340.19 g/mol
LogP4.21
Rot. Bonds3

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

3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4,5,6,7-tetrahydro-1H-indazole (PubChem CID 12031295) has the molecular formula C11H9F9N2 and a molecular weight of 340.19 g/mol. Its IUPAC name is 3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4,5,6,7-tetrahydro-1H-indazole.

Molecular Properties

Compound Name3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4,5,6,7-tetrahydro-1H-indazole
PubChem CID12031295
Molecular FormulaC11H9F9N2
Molecular Weight340.19 g/mol
Exact Mass340.06
IUPAC Name3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4,5,6,7-tetrahydro-1H-indazole
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)c1n[nH]c2c1CCCC2
InChIInChI=1S/C11H9F9N2/c12-8(13,9(14,15)10(16,17)11(18,19)20)7-5-3-1-2-4-6(5)21-22-7/h1-4H2,(H,21,22)
InChIKeyWLUXBABHJQVFMA-UHFFFAOYSA-N
XLogP4.21
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.19
LogP ≤ 54.21
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)-4,5,6,7-tetrahydro-1H-indazole?
The IUPAC name of 3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4,5,6,7-tetrahydro-1H-indazole (CID 12031295) is 3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4,5,6,7-tetrahydro-1H-indazole.
What is the SMILES notation for 3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4,5,6,7-tetrahydro-1H-indazole?
The canonical SMILES for 3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4,5,6,7-tetrahydro-1H-indazole is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)c1n[nH]c2c1CCCC2.
What is the InChIKey of 3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4,5,6,7-tetrahydro-1H-indazole?
The InChIKey is WLUXBABHJQVFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F9N2/c12-8(13,9(14,15)10(16,17)11(18,19)20)7-5-3-1-2-4-6(5)21-22-7/h1-4H2,(H,21,22).
What are the key properties of 3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4,5,6,7-tetrahydro-1H-indazole?
3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4,5,6,7-tetrahydro-1H-indazole has a molecular weight of 340.19 g/mol, XLogP of 4.21, 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)-4,5,6,7-tetrahydro-1H-indazole is sourced from PubChem (CID 12031295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).