4,5,6,7-tetrafluoro-3-phenyl-1H-indazole

C26H12F8N4 — CID 139137017

IUPAC4,5,6,7-tetrafluoro-3-phenyl-1H-indazole
SMILESFc1c(F)c(F)c2c(-c3ccccc3)n[nH]c2c1F.Fc1c(F)c(F)c2c(-c3ccccc3)n[nH]c2c1F
InChIInChI=1S/2C13H6F4N2/c2*14-8-7-12(6-4-2-1-3-5-6)18-19-13(7)11(17)10(16)9(8)15/h2*1-5H,(H,18,19)
InChIKeyXIDWZSVVYNZBLU-UHFFFAOYSA-N
MW532.39 g/mol
LogP7.57
Rot. Bonds2

About 4,5,6,7-tetrafluoro-3-phenyl-1H-indazole

4,5,6,7-tetrafluoro-3-phenyl-1H-indazole (PubChem CID 139137017) has the molecular formula C26H12F8N4 and a molecular weight of 532.39 g/mol. Its IUPAC name is 4,5,6,7-tetrafluoro-3-phenyl-1H-indazole.

Molecular Properties

Compound Name4,5,6,7-tetrafluoro-3-phenyl-1H-indazole
PubChem CID139137017
Molecular FormulaC26H12F8N4
Molecular Weight532.39 g/mol
Exact Mass532.09
IUPAC Name4,5,6,7-tetrafluoro-3-phenyl-1H-indazole
SMILESFc1c(F)c(F)c2c(-c3ccccc3)n[nH]c2c1F.Fc1c(F)c(F)c2c(-c3ccccc3)n[nH]c2c1F
InChIInChI=1S/2C13H6F4N2/c2*14-8-7-12(6-4-2-1-3-5-6)18-19-13(7)11(17)10(16)9(8)15/h2*1-5H,(H,18,19)
InChIKeyXIDWZSVVYNZBLU-UHFFFAOYSA-N
XLogP7.57
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.39
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrafluoro-3-phenyl-1H-indazole?
The IUPAC name of 4,5,6,7-tetrafluoro-3-phenyl-1H-indazole (CID 139137017) is 4,5,6,7-tetrafluoro-3-phenyl-1H-indazole.
What is the SMILES notation for 4,5,6,7-tetrafluoro-3-phenyl-1H-indazole?
The canonical SMILES for 4,5,6,7-tetrafluoro-3-phenyl-1H-indazole is Fc1c(F)c(F)c2c(-c3ccccc3)n[nH]c2c1F.Fc1c(F)c(F)c2c(-c3ccccc3)n[nH]c2c1F.
What is the InChIKey of 4,5,6,7-tetrafluoro-3-phenyl-1H-indazole?
The InChIKey is XIDWZSVVYNZBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H6F4N2/c2*14-8-7-12(6-4-2-1-3-5-6)18-19-13(7)11(17)10(16)9(8)15/h2*1-5H,(H,18,19).
What are the key properties of 4,5,6,7-tetrafluoro-3-phenyl-1H-indazole?
4,5,6,7-tetrafluoro-3-phenyl-1H-indazole has a molecular weight of 532.39 g/mol, XLogP of 7.57, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrafluoro-3-phenyl-1H-indazole is sourced from PubChem (CID 139137017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).