4-(bromomethyl)-1-[2-(4-fluorophenoxy)ethyl]triazole

C11H11BrFN3O — CID 62401793

IUPAC4-(bromomethyl)-1-[2-(4-fluorophenoxy)ethyl]triazole
SMILESFc1ccc(OCCn2cc(CBr)nn2)cc1
InChIInChI=1S/C11H11BrFN3O/c12-7-10-8-16(15-14-10)5-6-17-11-3-1-9(13)2-4-11/h1-4,8H,5-7H2
InChIKeyLHRVAIURJNCANR-UHFFFAOYSA-N
MW300.13 g/mol
LogP2.39
Rot. Bonds5

About 4-(bromomethyl)-1-[2-(4-fluorophenoxy)ethyl]triazole

4-(bromomethyl)-1-[2-(4-fluorophenoxy)ethyl]triazole (PubChem CID 62401793) has the molecular formula C11H11BrFN3O and a molecular weight of 300.13 g/mol. Its IUPAC name is 4-(bromomethyl)-1-[2-(4-fluorophenoxy)ethyl]triazole.

Molecular Properties

Compound Name4-(bromomethyl)-1-[2-(4-fluorophenoxy)ethyl]triazole
PubChem CID62401793
Molecular FormulaC11H11BrFN3O
Molecular Weight300.13 g/mol
Exact Mass299.01
IUPAC Name4-(bromomethyl)-1-[2-(4-fluorophenoxy)ethyl]triazole
SMILESFc1ccc(OCCn2cc(CBr)nn2)cc1
InChIInChI=1S/C11H11BrFN3O/c12-7-10-8-16(15-14-10)5-6-17-11-3-1-9(13)2-4-11/h1-4,8H,5-7H2
InChIKeyLHRVAIURJNCANR-UHFFFAOYSA-N
XLogP2.39
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.13
LogP ≤ 52.39
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-(bromomethyl)-1-[2-(4-fluorophenoxy)ethyl]triazole?
The IUPAC name of 4-(bromomethyl)-1-[2-(4-fluorophenoxy)ethyl]triazole (CID 62401793) is 4-(bromomethyl)-1-[2-(4-fluorophenoxy)ethyl]triazole.
What is the SMILES notation for 4-(bromomethyl)-1-[2-(4-fluorophenoxy)ethyl]triazole?
The canonical SMILES for 4-(bromomethyl)-1-[2-(4-fluorophenoxy)ethyl]triazole is Fc1ccc(OCCn2cc(CBr)nn2)cc1.
What is the InChIKey of 4-(bromomethyl)-1-[2-(4-fluorophenoxy)ethyl]triazole?
The InChIKey is LHRVAIURJNCANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFN3O/c12-7-10-8-16(15-14-10)5-6-17-11-3-1-9(13)2-4-11/h1-4,8H,5-7H2.
What are the key properties of 4-(bromomethyl)-1-[2-(4-fluorophenoxy)ethyl]triazole?
4-(bromomethyl)-1-[2-(4-fluorophenoxy)ethyl]triazole has a molecular weight of 300.13 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-[2-(4-fluorophenoxy)ethyl]triazole is sourced from PubChem (CID 62401793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).