4,5,6,7-tetrafluoro-1-iodobenzotriazole

C6F4IN3 — CID 146604421

IUPAC4,5,6,7-tetrafluoro-1-iodobenzotriazole
SMILESFc1c(F)c(F)c2c(nnn2I)c1F
InChIInChI=1S/C6F4IN3/c7-1-2(8)4(10)6-5(3(1)9)12-13-14(6)11
InChIKeyDIWVLWLEWFSSBR-UHFFFAOYSA-N
MW316.98 g/mol
LogP2.19
Rot. Bonds

About 4,5,6,7-tetrafluoro-1-iodobenzotriazole

4,5,6,7-tetrafluoro-1-iodobenzotriazole (PubChem CID 146604421) has the molecular formula C6F4IN3 and a molecular weight of 316.98 g/mol. Its IUPAC name is 4,5,6,7-tetrafluoro-1-iodobenzotriazole.

Molecular Properties

Compound Name4,5,6,7-tetrafluoro-1-iodobenzotriazole
PubChem CID146604421
Molecular FormulaC6F4IN3
Molecular Weight316.98 g/mol
Exact Mass316.91
IUPAC Name4,5,6,7-tetrafluoro-1-iodobenzotriazole
SMILESFc1c(F)c(F)c2c(nnn2I)c1F
InChIInChI=1S/C6F4IN3/c7-1-2(8)4(10)6-5(3(1)9)12-13-14(6)11
InChIKeyDIWVLWLEWFSSBR-UHFFFAOYSA-N
XLogP2.19
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.98
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrafluoro-1-iodobenzotriazole?
The IUPAC name of 4,5,6,7-tetrafluoro-1-iodobenzotriazole (CID 146604421) is 4,5,6,7-tetrafluoro-1-iodobenzotriazole.
What is the SMILES notation for 4,5,6,7-tetrafluoro-1-iodobenzotriazole?
The canonical SMILES for 4,5,6,7-tetrafluoro-1-iodobenzotriazole is Fc1c(F)c(F)c2c(nnn2I)c1F.
What is the InChIKey of 4,5,6,7-tetrafluoro-1-iodobenzotriazole?
The InChIKey is DIWVLWLEWFSSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6F4IN3/c7-1-2(8)4(10)6-5(3(1)9)12-13-14(6)11.
What are the key properties of 4,5,6,7-tetrafluoro-1-iodobenzotriazole?
4,5,6,7-tetrafluoro-1-iodobenzotriazole has a molecular weight of 316.98 g/mol, XLogP of 2.19, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrafluoro-1-iodobenzotriazole is sourced from PubChem (CID 146604421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).