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

C12H11BrFN3O — CID 66360503

IUPAC4-(bromomethyl)-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]triazole
SMILESFc1ccc2c(c1)CC(Cn1cc(CBr)nn1)O2
InChIInChI=1S/C12H11BrFN3O/c13-5-10-6-17(16-15-10)7-11-4-8-3-9(14)1-2-12(8)18-11/h1-3,6,11H,4-5,7H2
InChIKeyUPLUNHSMLNVFMO-UHFFFAOYSA-N
MW312.14 g/mol
LogP2.32
Rot. Bonds3

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

4-(bromomethyl)-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]triazole (PubChem CID 66360503) has the molecular formula C12H11BrFN3O and a molecular weight of 312.14 g/mol. Its IUPAC name is 4-(bromomethyl)-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]triazole.

Molecular Properties

Compound Name4-(bromomethyl)-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]triazole
PubChem CID66360503
Molecular FormulaC12H11BrFN3O
Molecular Weight312.14 g/mol
Exact Mass311.01
IUPAC Name4-(bromomethyl)-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]triazole
SMILESFc1ccc2c(c1)CC(Cn1cc(CBr)nn1)O2
InChIInChI=1S/C12H11BrFN3O/c13-5-10-6-17(16-15-10)7-11-4-8-3-9(14)1-2-12(8)18-11/h1-3,6,11H,4-5,7H2
InChIKeyUPLUNHSMLNVFMO-UHFFFAOYSA-N
XLogP2.32
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.14
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1-bromoethyl)-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]triazole
CID 81449951
[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]methanol
CID 66361064
4-(2-bromoethyl)-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)triazole
CID 66363059
2-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]ethanamine
CID 116641797
4-[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]butan-1-amine
CID 104539127
1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,2,4-triazole-3-carbothioamide
CID 66360322
4-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]butan-1-amine
CID 104539389
N-[[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]methyl]cyclopropanamine
CID 66391982
4-(chloromethyl)-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazole
CID 106720840
2-[(4-benzyltriazol-1-yl)methyl]-2,3-dihydro-1-benzofuran-5-carbonitrile
CID 44818953
1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazole
CID 66360136
2-[1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazol-4-yl]-N-methylethanamine
CID 79985174

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]triazole?
The IUPAC name of 4-(bromomethyl)-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]triazole (CID 66360503) is 4-(bromomethyl)-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]triazole.
What is the SMILES notation for 4-(bromomethyl)-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]triazole?
The canonical SMILES for 4-(bromomethyl)-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]triazole is Fc1ccc2c(c1)CC(Cn1cc(CBr)nn1)O2.
What is the InChIKey of 4-(bromomethyl)-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]triazole?
The InChIKey is UPLUNHSMLNVFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFN3O/c13-5-10-6-17(16-15-10)7-11-4-8-3-9(14)1-2-12(8)18-11/h1-3,6,11H,4-5,7H2.
What are the key properties of 4-(bromomethyl)-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]triazole?
4-(bromomethyl)-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]triazole has a molecular weight of 312.14 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]triazole is sourced from PubChem (CID 66360503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).