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

C11HF13N2 — CID 102135200

IUPAC4,5,6,7-tetrafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2H-indazole
SMILESFc1c(F)c(F)c2c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]nc2c1F
InChIInChI=1S/C11HF13N2/c12-2-1-6(5(15)4(14)3(2)13)25-26-7(1)8(16,17)9(18,19)10(20,21)11(22,23)24/h(H,25,26)
InChIKeyPCLWKPYPGDOCHW-UHFFFAOYSA-N
MW408.12 g/mol
LogP5.04
Rot. Bonds3

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

4,5,6,7-tetrafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2H-indazole (PubChem CID 102135200) has the molecular formula C11HF13N2 and a molecular weight of 408.12 g/mol. Its IUPAC name is 4,5,6,7-tetrafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2H-indazole.

Molecular Properties

Compound Name4,5,6,7-tetrafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2H-indazole
PubChem CID102135200
Molecular FormulaC11HF13N2
Molecular Weight408.12 g/mol
Exact Mass407.99
IUPAC Name4,5,6,7-tetrafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2H-indazole
SMILESFc1c(F)c(F)c2c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]nc2c1F
InChIInChI=1S/C11HF13N2/c12-2-1-6(5(15)4(14)3(2)13)25-26-7(1)8(16,17)9(18,19)10(20,21)11(22,23)24/h(H,25,26)
InChIKeyPCLWKPYPGDOCHW-UHFFFAOYSA-N
XLogP5.04
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.12
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 4,5,6,7-tetrafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2H-indazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2H-indazole?
The IUPAC name of 4,5,6,7-tetrafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2H-indazole (CID 102135200) is 4,5,6,7-tetrafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2H-indazole.
What is the SMILES notation for 4,5,6,7-tetrafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2H-indazole?
The canonical SMILES for 4,5,6,7-tetrafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2H-indazole is Fc1c(F)c(F)c2c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]nc2c1F.
What is the InChIKey of 4,5,6,7-tetrafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2H-indazole?
The InChIKey is PCLWKPYPGDOCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11HF13N2/c12-2-1-6(5(15)4(14)3(2)13)25-26-7(1)8(16,17)9(18,19)10(20,21)11(22,23)24/h(H,25,26).
What are the key properties of 4,5,6,7-tetrafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2H-indazole?
4,5,6,7-tetrafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2H-indazole has a molecular weight of 408.12 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2H-indazole is sourced from PubChem (CID 102135200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).