4,7-dibromo-5,6-difluoro-2H-benzotriazole

C6HBr2F2N3 — CID 90367732

IUPAC4,7-dibromo-5,6-difluoro-2H-benzotriazole
SMILESFc1c(F)c(Br)c2n[nH]nc2c1Br
InChIInChI=1S/C6HBr2F2N3/c7-1-3(9)4(10)2(8)6-5(1)11-13-12-6/h(H,11,12,13)
InChIKeyYGFJXINXQKRKGO-UHFFFAOYSA-N
MW312.90 g/mol
LogP2.76
Rot. Bonds

About 4,7-dibromo-5,6-difluoro-2H-benzotriazole

4,7-dibromo-5,6-difluoro-2H-benzotriazole (PubChem CID 90367732) has the molecular formula C6HBr2F2N3 and a molecular weight of 312.90 g/mol. Its IUPAC name is 4,7-dibromo-5,6-difluoro-2H-benzotriazole.

Molecular Properties

Compound Name4,7-dibromo-5,6-difluoro-2H-benzotriazole
PubChem CID90367732
Molecular FormulaC6HBr2F2N3
Molecular Weight312.90 g/mol
Exact Mass310.85
IUPAC Name4,7-dibromo-5,6-difluoro-2H-benzotriazole
SMILESFc1c(F)c(Br)c2n[nH]nc2c1Br
InChIInChI=1S/C6HBr2F2N3/c7-1-3(9)4(10)2(8)6-5(1)11-13-12-6/h(H,11,12,13)
InChIKeyYGFJXINXQKRKGO-UHFFFAOYSA-N
XLogP2.76
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.90
LogP ≤ 52.76
H-Bond Donors ≤ 51
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 4,7-dibromo-5,6-difluoro-2H-benzotriazole?
The IUPAC name of 4,7-dibromo-5,6-difluoro-2H-benzotriazole (CID 90367732) is 4,7-dibromo-5,6-difluoro-2H-benzotriazole.
What is the SMILES notation for 4,7-dibromo-5,6-difluoro-2H-benzotriazole?
The canonical SMILES for 4,7-dibromo-5,6-difluoro-2H-benzotriazole is Fc1c(F)c(Br)c2n[nH]nc2c1Br.
What is the InChIKey of 4,7-dibromo-5,6-difluoro-2H-benzotriazole?
The InChIKey is YGFJXINXQKRKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HBr2F2N3/c7-1-3(9)4(10)2(8)6-5(1)11-13-12-6/h(H,11,12,13).
What are the key properties of 4,7-dibromo-5,6-difluoro-2H-benzotriazole?
4,7-dibromo-5,6-difluoro-2H-benzotriazole has a molecular weight of 312.90 g/mol, XLogP of 2.76, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dibromo-5,6-difluoro-2H-benzotriazole is sourced from PubChem (CID 90367732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).