4,7-dibromo-2-(2-ethylhexyl)-5,6-difluorobenzotriazole

C14H17Br2F2N3 — CID 127256151

IUPAC4,7-dibromo-2-(2-ethylhexyl)-5,6-difluorobenzotriazole
SMILESCCCCC(CC)Cn1nc2c(Br)c(F)c(F)c(Br)c2n1
InChIInChI=1S/C14H17Br2F2N3/c1-3-5-6-8(4-2)7-21-19-13-9(15)11(17)12(18)10(16)14(13)20-21/h8H,3-7H2,1-2H3
InChIKeyFDRJVEUKHBUHQI-UHFFFAOYSA-N
MW425.12 g/mol
LogP5.45
Rot. Bonds6

About 4,7-dibromo-2-(2-ethylhexyl)-5,6-difluorobenzotriazole

4,7-dibromo-2-(2-ethylhexyl)-5,6-difluorobenzotriazole (PubChem CID 127256151) has the molecular formula C14H17Br2F2N3 and a molecular weight of 425.12 g/mol. Its IUPAC name is 4,7-dibromo-2-(2-ethylhexyl)-5,6-difluorobenzotriazole.

Molecular Properties

Compound Name4,7-dibromo-2-(2-ethylhexyl)-5,6-difluorobenzotriazole
PubChem CID127256151
Molecular FormulaC14H17Br2F2N3
Molecular Weight425.12 g/mol
Exact Mass422.98
IUPAC Name4,7-dibromo-2-(2-ethylhexyl)-5,6-difluorobenzotriazole
SMILESCCCCC(CC)Cn1nc2c(Br)c(F)c(F)c(Br)c2n1
InChIInChI=1S/C14H17Br2F2N3/c1-3-5-6-8(4-2)7-21-19-13-9(15)11(17)12(18)10(16)14(13)20-21/h8H,3-7H2,1-2H3
InChIKeyFDRJVEUKHBUHQI-UHFFFAOYSA-N
XLogP5.45
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.12
LogP ≤ 55.45
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'}

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Frequently Asked Questions

What is the IUPAC name of 4,7-dibromo-2-(2-ethylhexyl)-5,6-difluorobenzotriazole?
The IUPAC name of 4,7-dibromo-2-(2-ethylhexyl)-5,6-difluorobenzotriazole (CID 127256151) is 4,7-dibromo-2-(2-ethylhexyl)-5,6-difluorobenzotriazole.
What is the SMILES notation for 4,7-dibromo-2-(2-ethylhexyl)-5,6-difluorobenzotriazole?
The canonical SMILES for 4,7-dibromo-2-(2-ethylhexyl)-5,6-difluorobenzotriazole is CCCCC(CC)Cn1nc2c(Br)c(F)c(F)c(Br)c2n1.
What is the InChIKey of 4,7-dibromo-2-(2-ethylhexyl)-5,6-difluorobenzotriazole?
The InChIKey is FDRJVEUKHBUHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Br2F2N3/c1-3-5-6-8(4-2)7-21-19-13-9(15)11(17)12(18)10(16)14(13)20-21/h8H,3-7H2,1-2H3.
What are the key properties of 4,7-dibromo-2-(2-ethylhexyl)-5,6-difluorobenzotriazole?
4,7-dibromo-2-(2-ethylhexyl)-5,6-difluorobenzotriazole has a molecular weight of 425.12 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dibromo-2-(2-ethylhexyl)-5,6-difluorobenzotriazole is sourced from PubChem (CID 127256151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).