4-(bromomethyl)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]triazole

C8H8BrF2N5 — CID 62401613

IUPAC4-(bromomethyl)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]triazole
SMILESFC(F)n1ccnc1Cn1cc(CBr)nn1
InChIInChI=1S/C8H8BrF2N5/c9-3-6-4-15(14-13-6)5-7-12-1-2-16(7)8(10)11/h1-2,4,8H,3,5H2
InChIKeyFPILEFOUICVNIM-UHFFFAOYSA-N
MW292.09 g/mol
LogP1.81
Rot. Bonds4

About 4-(bromomethyl)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]triazole

4-(bromomethyl)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]triazole (PubChem CID 62401613) has the molecular formula C8H8BrF2N5 and a molecular weight of 292.09 g/mol. Its IUPAC name is 4-(bromomethyl)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]triazole.

Molecular Properties

Compound Name4-(bromomethyl)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]triazole
PubChem CID62401613
Molecular FormulaC8H8BrF2N5
Molecular Weight292.09 g/mol
Exact Mass290.99
IUPAC Name4-(bromomethyl)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]triazole
SMILESFC(F)n1ccnc1Cn1cc(CBr)nn1
InChIInChI=1S/C8H8BrF2N5/c9-3-6-4-15(14-13-6)5-7-12-1-2-16(7)8(10)11/h1-2,4,8H,3,5H2
InChIKeyFPILEFOUICVNIM-UHFFFAOYSA-N
XLogP1.81
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.09
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(bromomethyl)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]triazole?
The IUPAC name of 4-(bromomethyl)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]triazole (CID 62401613) is 4-(bromomethyl)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]triazole.
What is the SMILES notation for 4-(bromomethyl)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]triazole?
The canonical SMILES for 4-(bromomethyl)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]triazole is FC(F)n1ccnc1Cn1cc(CBr)nn1.
What is the InChIKey of 4-(bromomethyl)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]triazole?
The InChIKey is FPILEFOUICVNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrF2N5/c9-3-6-4-15(14-13-6)5-7-12-1-2-16(7)8(10)11/h1-2,4,8H,3,5H2.
What are the key properties of 4-(bromomethyl)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]triazole?
4-(bromomethyl)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]triazole has a molecular weight of 292.09 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]triazole is sourced from PubChem (CID 62401613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).