4-(1-bromoethyl)-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]triazole

C13H13BrFN3O — CID 81449951

IUPAC4-(1-bromoethyl)-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]triazole
SMILESCC(Br)c1cn(CC2Cc3cc(F)ccc3O2)nn1
InChIInChI=1S/C13H13BrFN3O/c1-8(14)12-7-18(17-16-12)6-11-5-9-4-10(15)2-3-13(9)19-11/h2-4,7-8,11H,5-6H2,1H3
InChIKeyUIQFLDZLNLSUJH-UHFFFAOYSA-N
MW326.17 g/mol
LogP2.88
Rot. Bonds3

About 4-(1-bromoethyl)-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]triazole

4-(1-bromoethyl)-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]triazole (PubChem CID 81449951) has the molecular formula C13H13BrFN3O and a molecular weight of 326.17 g/mol. Its IUPAC name is 4-(1-bromoethyl)-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]triazole.

Molecular Properties

Compound Name4-(1-bromoethyl)-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]triazole
PubChem CID81449951
Molecular FormulaC13H13BrFN3O
Molecular Weight326.17 g/mol
Exact Mass325.02
IUPAC Name4-(1-bromoethyl)-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]triazole
SMILESCC(Br)c1cn(CC2Cc3cc(F)ccc3O2)nn1
InChIInChI=1S/C13H13BrFN3O/c1-8(14)12-7-18(17-16-12)6-11-5-9-4-10(15)2-3-13(9)19-11/h2-4,7-8,11H,5-6H2,1H3
InChIKeyUIQFLDZLNLSUJH-UHFFFAOYSA-N
XLogP2.88
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.17
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(1-bromoethyl)-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]triazole?
The IUPAC name of 4-(1-bromoethyl)-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]triazole (CID 81449951) is 4-(1-bromoethyl)-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]triazole.
What is the SMILES notation for 4-(1-bromoethyl)-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]triazole?
The canonical SMILES for 4-(1-bromoethyl)-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]triazole is CC(Br)c1cn(CC2Cc3cc(F)ccc3O2)nn1.
What is the InChIKey of 4-(1-bromoethyl)-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]triazole?
The InChIKey is UIQFLDZLNLSUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFN3O/c1-8(14)12-7-18(17-16-12)6-11-5-9-4-10(15)2-3-13(9)19-11/h2-4,7-8,11H,5-6H2,1H3.
What are the key properties of 4-(1-bromoethyl)-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]triazole?
4-(1-bromoethyl)-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]triazole has a molecular weight of 326.17 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromoethyl)-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]triazole is sourced from PubChem (CID 81449951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).