4,7-dibromo-5,6-difluoro-2-hexylbenzotriazole

C12H13Br2F2N3 — CID 102196839

IUPAC4,7-dibromo-5,6-difluoro-2-hexylbenzotriazole
SMILESCCCCCCn1nc2c(Br)c(F)c(F)c(Br)c2n1
InChIInChI=1S/C12H13Br2F2N3/c1-2-3-4-5-6-19-17-11-7(13)9(15)10(16)8(14)12(11)18-19/h2-6H2,1H3
InChIKeyBOPKKKHWODFCGG-UHFFFAOYSA-N
MW397.06 g/mol
LogP4.81
Rot. Bonds5

About 4,7-dibromo-5,6-difluoro-2-hexylbenzotriazole

4,7-dibromo-5,6-difluoro-2-hexylbenzotriazole (PubChem CID 102196839) has the molecular formula C12H13Br2F2N3 and a molecular weight of 397.06 g/mol. Its IUPAC name is 4,7-dibromo-5,6-difluoro-2-hexylbenzotriazole.

Molecular Properties

Compound Name4,7-dibromo-5,6-difluoro-2-hexylbenzotriazole
PubChem CID102196839
Molecular FormulaC12H13Br2F2N3
Molecular Weight397.06 g/mol
Exact Mass394.94
IUPAC Name4,7-dibromo-5,6-difluoro-2-hexylbenzotriazole
SMILESCCCCCCn1nc2c(Br)c(F)c(F)c(Br)c2n1
InChIInChI=1S/C12H13Br2F2N3/c1-2-3-4-5-6-19-17-11-7(13)9(15)10(16)8(14)12(11)18-19/h2-6H2,1H3
InChIKeyBOPKKKHWODFCGG-UHFFFAOYSA-N
XLogP4.81
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.06
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-5,6-difluoro-2-hexylbenzotriazole?
The IUPAC name of 4,7-dibromo-5,6-difluoro-2-hexylbenzotriazole (CID 102196839) is 4,7-dibromo-5,6-difluoro-2-hexylbenzotriazole.
What is the SMILES notation for 4,7-dibromo-5,6-difluoro-2-hexylbenzotriazole?
The canonical SMILES for 4,7-dibromo-5,6-difluoro-2-hexylbenzotriazole is CCCCCCn1nc2c(Br)c(F)c(F)c(Br)c2n1.
What is the InChIKey of 4,7-dibromo-5,6-difluoro-2-hexylbenzotriazole?
The InChIKey is BOPKKKHWODFCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2F2N3/c1-2-3-4-5-6-19-17-11-7(13)9(15)10(16)8(14)12(11)18-19/h2-6H2,1H3.
What are the key properties of 4,7-dibromo-5,6-difluoro-2-hexylbenzotriazole?
4,7-dibromo-5,6-difluoro-2-hexylbenzotriazole has a molecular weight of 397.06 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dibromo-5,6-difluoro-2-hexylbenzotriazole is sourced from PubChem (CID 102196839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).