1-[1-[2-(3-bromophenoxy)ethyl]triazol-4-yl]-2,2,2-trifluoroethanone

C12H9BrF3N3O2 — CID 62579974

IUPAC1-[1-[2-(3-bromophenoxy)ethyl]triazol-4-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cn(CCOc2cccc(Br)c2)nn1)C(F)(F)F
InChIInChI=1S/C12H9BrF3N3O2/c13-8-2-1-3-9(6-8)21-5-4-19-7-10(17-18-19)11(20)12(14,15)16/h1-3,6-7H,4-5H2
InChIKeyFIRNNIJBJISNNI-UHFFFAOYSA-N
MW364.12 g/mol
LogP2.86
Rot. Bonds5

About 1-[1-[2-(3-bromophenoxy)ethyl]triazol-4-yl]-2,2,2-trifluoroethanone

1-[1-[2-(3-bromophenoxy)ethyl]triazol-4-yl]-2,2,2-trifluoroethanone (PubChem CID 62579974) has the molecular formula C12H9BrF3N3O2 and a molecular weight of 364.12 g/mol. Its IUPAC name is 1-[1-[2-(3-bromophenoxy)ethyl]triazol-4-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[1-[2-(3-bromophenoxy)ethyl]triazol-4-yl]-2,2,2-trifluoroethanone
PubChem CID62579974
Molecular FormulaC12H9BrF3N3O2
Molecular Weight364.12 g/mol
Exact Mass362.98
IUPAC Name1-[1-[2-(3-bromophenoxy)ethyl]triazol-4-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cn(CCOc2cccc(Br)c2)nn1)C(F)(F)F
InChIInChI=1S/C12H9BrF3N3O2/c13-8-2-1-3-9(6-8)21-5-4-19-7-10(17-18-19)11(20)12(14,15)16/h1-3,6-7H,4-5H2
InChIKeyFIRNNIJBJISNNI-UHFFFAOYSA-N
XLogP2.86
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.12
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(3-bromophenoxy)ethyl]triazole-4-carboxylic acid
CID 43151006
1-[1-[2-(2-chlorophenoxy)ethyl]triazol-4-yl]-2,2,2-trifluoroethanone
CID 62581074
1-[2-(3-carbamoylphenoxy)ethyl]triazole-4-carboxylic acid
CID 29082468
2,2,2-trifluoro-1-[1-(2-propan-2-yloxyethyl)triazol-4-yl]ethanone
CID 62579797
2,2,2-trifluoro-1-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]ethanone
CID 104566929
2,2,2-trifluoro-1-[1-(2-fluoroethyl)triazol-4-yl]ethanone
CID 80694821
4-amino-1-[2-(3-bromophenoxy)ethyl]pyrazole-3-carboxylic acid
CID 107344238
1-[1-[(5-bromo-2-fluorophenyl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone
CID 62581065
4-[1-[2-(3-bromophenoxy)ethyl]triazol-4-yl]butan-1-amine
CID 104539190
1-[1-[2-(3-bromophenoxy)ethyl]pyrazol-4-yl]ethanone
CID 62728540
1-[2-[3-(methoxymethyl)phenoxy]ethyl]triazole-4-carboxylic acid
CID 63984553
1-[2-(3-bromophenoxy)ethyl]pyrazol-4-ol
CID 116799367

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(3-bromophenoxy)ethyl]triazol-4-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[1-[2-(3-bromophenoxy)ethyl]triazol-4-yl]-2,2,2-trifluoroethanone (CID 62579974) is 1-[1-[2-(3-bromophenoxy)ethyl]triazol-4-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[1-[2-(3-bromophenoxy)ethyl]triazol-4-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[1-[2-(3-bromophenoxy)ethyl]triazol-4-yl]-2,2,2-trifluoroethanone is O=C(c1cn(CCOc2cccc(Br)c2)nn1)C(F)(F)F.
What is the InChIKey of 1-[1-[2-(3-bromophenoxy)ethyl]triazol-4-yl]-2,2,2-trifluoroethanone?
The InChIKey is FIRNNIJBJISNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF3N3O2/c13-8-2-1-3-9(6-8)21-5-4-19-7-10(17-18-19)11(20)12(14,15)16/h1-3,6-7H,4-5H2.
What are the key properties of 1-[1-[2-(3-bromophenoxy)ethyl]triazol-4-yl]-2,2,2-trifluoroethanone?
1-[1-[2-(3-bromophenoxy)ethyl]triazol-4-yl]-2,2,2-trifluoroethanone has a molecular weight of 364.12 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(3-bromophenoxy)ethyl]triazol-4-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 62579974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).