4-(bromomethyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]triazole

C11H11BrFN3O — CID 102878737

IUPAC4-(bromomethyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]triazole
SMILESCOc1ccc(Cn2cc(CBr)nn2)c(F)c1
InChIInChI=1S/C11H11BrFN3O/c1-17-10-3-2-8(11(13)4-10)6-16-7-9(5-12)14-15-16/h2-4,7H,5-6H2,1H3
InChIKeyURYUTKJYWHFACR-UHFFFAOYSA-N
MW300.13 g/mol
LogP2.37
Rot. Bonds4

About 4-(bromomethyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]triazole

4-(bromomethyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]triazole (PubChem CID 102878737) has the molecular formula C11H11BrFN3O and a molecular weight of 300.13 g/mol. Its IUPAC name is 4-(bromomethyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]triazole.

Molecular Properties

Compound Name4-(bromomethyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]triazole
PubChem CID102878737
Molecular FormulaC11H11BrFN3O
Molecular Weight300.13 g/mol
Exact Mass299.01
IUPAC Name4-(bromomethyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]triazole
SMILESCOc1ccc(Cn2cc(CBr)nn2)c(F)c1
InChIInChI=1S/C11H11BrFN3O/c1-17-10-3-2-8(11(13)4-10)6-16-7-9(5-12)14-15-16/h2-4,7H,5-6H2,1H3
InChIKeyURYUTKJYWHFACR-UHFFFAOYSA-N
XLogP2.37
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.13
LogP ≤ 52.37
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

N-[[1-[(2-fluoro-4-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine
CID 102879879
1-[1-[(2-fluoro-4-methoxyphenyl)methyl]triazol-4-yl]propan-1-amine
CID 106227853
1-[(2-fluoro-4-methoxyphenyl)methyl]-4-iodopyrazole
CID 102878282
4-(2-bromoethyl)-1-[(4-bromo-2-fluorophenyl)methyl]triazole
CID 62394795
[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]methanamine
CID 65326569
4-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]butan-1-amine
CID 104539349
3-[[4-(bromomethyl)triazol-1-yl]methyl]-8-methoxychromen-2-one
CID 102054426
ethyl 1-[(2-fluoro-4-methoxyphenyl)methyl]pyrazole-4-carboxylate
CID 102877159
4-(2-chloroethyl)-1-[(2,4-difluorophenyl)methyl]triazole
CID 62400097
3-[1-[(4-bromo-2-fluorophenyl)methyl]triazol-4-yl]propan-1-amine
CID 106220841
N-[[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 66193617
[1-[(5-fluoro-2-methoxyphenyl)methyl]triazol-4-yl]methanamine
CID 55029615

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]triazole?
The IUPAC name of 4-(bromomethyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]triazole (CID 102878737) is 4-(bromomethyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]triazole.
What is the SMILES notation for 4-(bromomethyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]triazole?
The canonical SMILES for 4-(bromomethyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]triazole is COc1ccc(Cn2cc(CBr)nn2)c(F)c1.
What is the InChIKey of 4-(bromomethyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]triazole?
The InChIKey is URYUTKJYWHFACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFN3O/c1-17-10-3-2-8(11(13)4-10)6-16-7-9(5-12)14-15-16/h2-4,7H,5-6H2,1H3.
What are the key properties of 4-(bromomethyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]triazole?
4-(bromomethyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]triazole has a molecular weight of 300.13 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]triazole is sourced from PubChem (CID 102878737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).