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

C9H10F4N2 — CID 12031294

IUPAC3-(1,1,2,2-tetrafluoroethyl)-4,5,6,7-tetrahydro-1H-indazole
SMILESFC(F)C(F)(F)c1n[nH]c2c1CCCC2
InChIInChI=1S/C9H10F4N2/c10-8(11)9(12,13)7-5-3-1-2-4-6(5)14-15-7/h8H,1-4H2,(H,14,15)
InChIKeyLSBKIRNKKAZVGV-UHFFFAOYSA-N
MW222.18 g/mol
LogP2.65
Rot. Bonds2

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

3-(1,1,2,2-tetrafluoroethyl)-4,5,6,7-tetrahydro-1H-indazole (PubChem CID 12031294) has the molecular formula C9H10F4N2 and a molecular weight of 222.18 g/mol. Its IUPAC name is 3-(1,1,2,2-tetrafluoroethyl)-4,5,6,7-tetrahydro-1H-indazole.

Molecular Properties

Compound Name3-(1,1,2,2-tetrafluoroethyl)-4,5,6,7-tetrahydro-1H-indazole
PubChem CID12031294
Molecular FormulaC9H10F4N2
Molecular Weight222.18 g/mol
Exact Mass222.08
IUPAC Name3-(1,1,2,2-tetrafluoroethyl)-4,5,6,7-tetrahydro-1H-indazole
SMILESFC(F)C(F)(F)c1n[nH]c2c1CCCC2
InChIInChI=1S/C9H10F4N2/c10-8(11)9(12,13)7-5-3-1-2-4-6(5)14-15-7/h8H,1-4H2,(H,14,15)
InChIKeyLSBKIRNKKAZVGV-UHFFFAOYSA-N
XLogP2.65
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.18
LogP ≤ 52.65
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-tetrafluoroethyl)-4,5,6,7-tetrahydro-1H-indazole?
The IUPAC name of 3-(1,1,2,2-tetrafluoroethyl)-4,5,6,7-tetrahydro-1H-indazole (CID 12031294) is 3-(1,1,2,2-tetrafluoroethyl)-4,5,6,7-tetrahydro-1H-indazole.
What is the SMILES notation for 3-(1,1,2,2-tetrafluoroethyl)-4,5,6,7-tetrahydro-1H-indazole?
The canonical SMILES for 3-(1,1,2,2-tetrafluoroethyl)-4,5,6,7-tetrahydro-1H-indazole is FC(F)C(F)(F)c1n[nH]c2c1CCCC2.
What is the InChIKey of 3-(1,1,2,2-tetrafluoroethyl)-4,5,6,7-tetrahydro-1H-indazole?
The InChIKey is LSBKIRNKKAZVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F4N2/c10-8(11)9(12,13)7-5-3-1-2-4-6(5)14-15-7/h8H,1-4H2,(H,14,15).
What are the key properties of 3-(1,1,2,2-tetrafluoroethyl)-4,5,6,7-tetrahydro-1H-indazole?
3-(1,1,2,2-tetrafluoroethyl)-4,5,6,7-tetrahydro-1H-indazole has a molecular weight of 222.18 g/mol, XLogP of 2.65, 2 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-tetrafluoroethyl)-4,5,6,7-tetrahydro-1H-indazole is sourced from PubChem (CID 12031294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).