5-bromo-4,7-difluoro-2H-benzotriazole

C6H2BrF2N3 — CID 162757679

IUPAC5-bromo-4,7-difluoro-2H-benzotriazole
SMILESFc1cc(Br)c(F)c2n[nH]nc12
InChIInChI=1S/C6H2BrF2N3/c7-2-1-3(8)5-6(4(2)9)11-12-10-5/h1H,(H,10,11,12)
InChIKeyQOTPBKZRSCQLIS-UHFFFAOYSA-N
MW234.00 g/mol
LogP2.00
Rot. Bonds

About 5-bromo-4,7-difluoro-2H-benzotriazole

5-bromo-4,7-difluoro-2H-benzotriazole (PubChem CID 162757679) has the molecular formula C6H2BrF2N3 and a molecular weight of 234.00 g/mol. Its IUPAC name is 5-bromo-4,7-difluoro-2H-benzotriazole.

Molecular Properties

Compound Name5-bromo-4,7-difluoro-2H-benzotriazole
PubChem CID162757679
Molecular FormulaC6H2BrF2N3
Molecular Weight234.00 g/mol
Exact Mass232.94
IUPAC Name5-bromo-4,7-difluoro-2H-benzotriazole
SMILESFc1cc(Br)c(F)c2n[nH]nc12
InChIInChI=1S/C6H2BrF2N3/c7-2-1-3(8)5-6(4(2)9)11-12-10-5/h1H,(H,10,11,12)
InChIKeyQOTPBKZRSCQLIS-UHFFFAOYSA-N
XLogP2.00
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.00
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4,7-difluoro-2H-benzotriazole?
The IUPAC name of 5-bromo-4,7-difluoro-2H-benzotriazole (CID 162757679) is 5-bromo-4,7-difluoro-2H-benzotriazole.
What is the SMILES notation for 5-bromo-4,7-difluoro-2H-benzotriazole?
The canonical SMILES for 5-bromo-4,7-difluoro-2H-benzotriazole is Fc1cc(Br)c(F)c2n[nH]nc12.
What is the InChIKey of 5-bromo-4,7-difluoro-2H-benzotriazole?
The InChIKey is QOTPBKZRSCQLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2BrF2N3/c7-2-1-3(8)5-6(4(2)9)11-12-10-5/h1H,(H,10,11,12).
What are the key properties of 5-bromo-4,7-difluoro-2H-benzotriazole?
5-bromo-4,7-difluoro-2H-benzotriazole has a molecular weight of 234.00 g/mol, XLogP of 2.00, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4,7-difluoro-2H-benzotriazole is sourced from PubChem (CID 162757679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).