4-(2-bromoethyl)-1-[4-bromo-2-(trifluoromethyl)phenyl]triazole

C11H8Br2F3N3 — CID 62400983

IUPAC4-(2-bromoethyl)-1-[4-bromo-2-(trifluoromethyl)phenyl]triazole
SMILESFC(F)(F)c1cc(Br)ccc1-n1cc(CCBr)nn1
InChIInChI=1S/C11H8Br2F3N3/c12-4-3-8-6-19(18-17-8)10-2-1-7(13)5-9(10)11(14,15)16/h1-2,5-6H,3-4H2
InChIKeyQCLFRKDTCHQKFI-UHFFFAOYSA-N
MW399.01 g/mol
LogP3.99
Rot. Bonds3

About 4-(2-bromoethyl)-1-[4-bromo-2-(trifluoromethyl)phenyl]triazole

4-(2-bromoethyl)-1-[4-bromo-2-(trifluoromethyl)phenyl]triazole (PubChem CID 62400983) has the molecular formula C11H8Br2F3N3 and a molecular weight of 399.01 g/mol. Its IUPAC name is 4-(2-bromoethyl)-1-[4-bromo-2-(trifluoromethyl)phenyl]triazole.

Molecular Properties

Compound Name4-(2-bromoethyl)-1-[4-bromo-2-(trifluoromethyl)phenyl]triazole
PubChem CID62400983
Molecular FormulaC11H8Br2F3N3
Molecular Weight399.01 g/mol
Exact Mass396.90
IUPAC Name4-(2-bromoethyl)-1-[4-bromo-2-(trifluoromethyl)phenyl]triazole
SMILESFC(F)(F)c1cc(Br)ccc1-n1cc(CCBr)nn1
InChIInChI=1S/C11H8Br2F3N3/c12-4-3-8-6-19(18-17-8)10-2-1-7(13)5-9(10)11(14,15)16/h1-2,5-6H,3-4H2
InChIKeyQCLFRKDTCHQKFI-UHFFFAOYSA-N
XLogP3.99
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.01
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoethyl)-1-[4-bromo-2-(trifluoromethyl)phenyl]triazole?
The IUPAC name of 4-(2-bromoethyl)-1-[4-bromo-2-(trifluoromethyl)phenyl]triazole (CID 62400983) is 4-(2-bromoethyl)-1-[4-bromo-2-(trifluoromethyl)phenyl]triazole.
What is the SMILES notation for 4-(2-bromoethyl)-1-[4-bromo-2-(trifluoromethyl)phenyl]triazole?
The canonical SMILES for 4-(2-bromoethyl)-1-[4-bromo-2-(trifluoromethyl)phenyl]triazole is FC(F)(F)c1cc(Br)ccc1-n1cc(CCBr)nn1.
What is the InChIKey of 4-(2-bromoethyl)-1-[4-bromo-2-(trifluoromethyl)phenyl]triazole?
The InChIKey is QCLFRKDTCHQKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Br2F3N3/c12-4-3-8-6-19(18-17-8)10-2-1-7(13)5-9(10)11(14,15)16/h1-2,5-6H,3-4H2.
What are the key properties of 4-(2-bromoethyl)-1-[4-bromo-2-(trifluoromethyl)phenyl]triazole?
4-(2-bromoethyl)-1-[4-bromo-2-(trifluoromethyl)phenyl]triazole has a molecular weight of 399.01 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethyl)-1-[4-bromo-2-(trifluoromethyl)phenyl]triazole is sourced from PubChem (CID 62400983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).