4-(bromomethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole

C7H9BrF3N3O — CID 62401784

IUPAC4-(bromomethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole
SMILESFC(F)(F)COCCn1cc(CBr)nn1
InChIInChI=1S/C7H9BrF3N3O/c8-3-6-4-14(13-12-6)1-2-15-5-7(9,10)11/h4H,1-3,5H2
InChIKeyKQMHTTHIGOMZTN-UHFFFAOYSA-N
MW288.07 g/mol
LogP1.75
Rot. Bonds5

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

4-(bromomethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole (PubChem CID 62401784) has the molecular formula C7H9BrF3N3O and a molecular weight of 288.07 g/mol. Its IUPAC name is 4-(bromomethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole.

Molecular Properties

Compound Name4-(bromomethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole
PubChem CID62401784
Molecular FormulaC7H9BrF3N3O
Molecular Weight288.07 g/mol
Exact Mass286.99
IUPAC Name4-(bromomethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole
SMILESFC(F)(F)COCCn1cc(CBr)nn1
InChIInChI=1S/C7H9BrF3N3O/c8-3-6-4-14(13-12-6)1-2-15-5-7(9,10)11/h4H,1-3,5H2
InChIKeyKQMHTTHIGOMZTN-UHFFFAOYSA-N
XLogP1.75
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.07
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole?
The IUPAC name of 4-(bromomethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole (CID 62401784) is 4-(bromomethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole.
What is the SMILES notation for 4-(bromomethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole?
The canonical SMILES for 4-(bromomethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole is FC(F)(F)COCCn1cc(CBr)nn1.
What is the InChIKey of 4-(bromomethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole?
The InChIKey is KQMHTTHIGOMZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrF3N3O/c8-3-6-4-14(13-12-6)1-2-15-5-7(9,10)11/h4H,1-3,5H2.
What are the key properties of 4-(bromomethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole?
4-(bromomethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole has a molecular weight of 288.07 g/mol, XLogP of 1.75, 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-(2,2,2-trifluoroethoxy)ethyl]triazole is sourced from PubChem (CID 62401784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).