4,7-dibromo-5,6-difluoro-2-(2-methylpropyl)benzotriazole

C10H9Br2F2N3 — CID 142391185

IUPAC4,7-dibromo-5,6-difluoro-2-(2-methylpropyl)benzotriazole
SMILESCC(C)Cn1nc2c(Br)c(F)c(F)c(Br)c2n1
InChIInChI=1S/C10H9Br2F2N3/c1-4(2)3-17-15-9-5(11)7(13)8(14)6(12)10(9)16-17/h4H,3H2,1-2H3
InChIKeyUOMYPSXRORAMJX-UHFFFAOYSA-N
MW369.01 g/mol
LogP3.89
Rot. Bonds2

About 4,7-dibromo-5,6-difluoro-2-(2-methylpropyl)benzotriazole

4,7-dibromo-5,6-difluoro-2-(2-methylpropyl)benzotriazole (PubChem CID 142391185) has the molecular formula C10H9Br2F2N3 and a molecular weight of 369.01 g/mol. Its IUPAC name is 4,7-dibromo-5,6-difluoro-2-(2-methylpropyl)benzotriazole.

Molecular Properties

Compound Name4,7-dibromo-5,6-difluoro-2-(2-methylpropyl)benzotriazole
PubChem CID142391185
Molecular FormulaC10H9Br2F2N3
Molecular Weight369.01 g/mol
Exact Mass366.91
IUPAC Name4,7-dibromo-5,6-difluoro-2-(2-methylpropyl)benzotriazole
SMILESCC(C)Cn1nc2c(Br)c(F)c(F)c(Br)c2n1
InChIInChI=1S/C10H9Br2F2N3/c1-4(2)3-17-15-9-5(11)7(13)8(14)6(12)10(9)16-17/h4H,3H2,1-2H3
InChIKeyUOMYPSXRORAMJX-UHFFFAOYSA-N
XLogP3.89
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.01
LogP ≤ 53.89
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-5,6-difluoro-2-(2-methylpropyl)benzotriazole?
The IUPAC name of 4,7-dibromo-5,6-difluoro-2-(2-methylpropyl)benzotriazole (CID 142391185) is 4,7-dibromo-5,6-difluoro-2-(2-methylpropyl)benzotriazole.
What is the SMILES notation for 4,7-dibromo-5,6-difluoro-2-(2-methylpropyl)benzotriazole?
The canonical SMILES for 4,7-dibromo-5,6-difluoro-2-(2-methylpropyl)benzotriazole is CC(C)Cn1nc2c(Br)c(F)c(F)c(Br)c2n1.
What is the InChIKey of 4,7-dibromo-5,6-difluoro-2-(2-methylpropyl)benzotriazole?
The InChIKey is UOMYPSXRORAMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Br2F2N3/c1-4(2)3-17-15-9-5(11)7(13)8(14)6(12)10(9)16-17/h4H,3H2,1-2H3.
What are the key properties of 4,7-dibromo-5,6-difluoro-2-(2-methylpropyl)benzotriazole?
4,7-dibromo-5,6-difluoro-2-(2-methylpropyl)benzotriazole has a molecular weight of 369.01 g/mol, XLogP of 3.89, 2 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-(2-methylpropyl)benzotriazole is sourced from PubChem (CID 142391185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).