4,5,7-tribromo-6-(trifluoromethyl)-2H-benzotriazole

C7HBr3F3N3 — CID 102043776

IUPAC4,5,7-tribromo-6-(trifluoromethyl)-2H-benzotriazole
SMILESFC(F)(F)c1c(Br)c(Br)c2n[nH]nc2c1Br
InChIInChI=1S/C7HBr3F3N3/c8-2-1(7(11,12)13)3(9)5-6(4(2)10)15-16-14-5/h(H,14,15,16)
InChIKeyHOIZENQBMZYYBF-UHFFFAOYSA-N
MW423.81 g/mol
LogP4.26
Rot. Bonds

About 4,5,7-tribromo-6-(trifluoromethyl)-2H-benzotriazole

4,5,7-tribromo-6-(trifluoromethyl)-2H-benzotriazole (PubChem CID 102043776) has the molecular formula C7HBr3F3N3 and a molecular weight of 423.81 g/mol. Its IUPAC name is 4,5,7-tribromo-6-(trifluoromethyl)-2H-benzotriazole.

Molecular Properties

Compound Name4,5,7-tribromo-6-(trifluoromethyl)-2H-benzotriazole
PubChem CID102043776
Molecular FormulaC7HBr3F3N3
Molecular Weight423.81 g/mol
Exact Mass420.77
IUPAC Name4,5,7-tribromo-6-(trifluoromethyl)-2H-benzotriazole
SMILESFC(F)(F)c1c(Br)c(Br)c2n[nH]nc2c1Br
InChIInChI=1S/C7HBr3F3N3/c8-2-1(7(11,12)13)3(9)5-6(4(2)10)15-16-14-5/h(H,14,15,16)
InChIKeyHOIZENQBMZYYBF-UHFFFAOYSA-N
XLogP4.26
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.81
LogP ≤ 54.26
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 4,5,7-tribromo-6-(trifluoromethyl)-2H-benzotriazole?
The IUPAC name of 4,5,7-tribromo-6-(trifluoromethyl)-2H-benzotriazole (CID 102043776) is 4,5,7-tribromo-6-(trifluoromethyl)-2H-benzotriazole.
What is the SMILES notation for 4,5,7-tribromo-6-(trifluoromethyl)-2H-benzotriazole?
The canonical SMILES for 4,5,7-tribromo-6-(trifluoromethyl)-2H-benzotriazole is FC(F)(F)c1c(Br)c(Br)c2n[nH]nc2c1Br.
What is the InChIKey of 4,5,7-tribromo-6-(trifluoromethyl)-2H-benzotriazole?
The InChIKey is HOIZENQBMZYYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7HBr3F3N3/c8-2-1(7(11,12)13)3(9)5-6(4(2)10)15-16-14-5/h(H,14,15,16).
What are the key properties of 4,5,7-tribromo-6-(trifluoromethyl)-2H-benzotriazole?
4,5,7-tribromo-6-(trifluoromethyl)-2H-benzotriazole has a molecular weight of 423.81 g/mol, XLogP of 4.26, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,7-tribromo-6-(trifluoromethyl)-2H-benzotriazole is sourced from PubChem (CID 102043776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).