1-[1-(5-bromo-2,4-difluorophenyl)triazol-4-yl]-2,2,2-trifluoroethanone

C10H3BrF5N3O — CID 102855079

IUPAC1-[1-(5-bromo-2,4-difluorophenyl)triazol-4-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cn(-c2cc(Br)c(F)cc2F)nn1)C(F)(F)F
InChIInChI=1S/C10H3BrF5N3O/c11-4-1-8(6(13)2-5(4)12)19-3-7(17-18-19)9(20)10(14,15)16/h1-3H
InChIKeyLCVAEGQEXGSEHY-UHFFFAOYSA-N
MW356.05 g/mol
LogP3.05
Rot. Bonds2

About 1-[1-(5-bromo-2,4-difluorophenyl)triazol-4-yl]-2,2,2-trifluoroethanone

1-[1-(5-bromo-2,4-difluorophenyl)triazol-4-yl]-2,2,2-trifluoroethanone (PubChem CID 102855079) has the molecular formula C10H3BrF5N3O and a molecular weight of 356.05 g/mol. Its IUPAC name is 1-[1-(5-bromo-2,4-difluorophenyl)triazol-4-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[1-(5-bromo-2,4-difluorophenyl)triazol-4-yl]-2,2,2-trifluoroethanone
PubChem CID102855079
Molecular FormulaC10H3BrF5N3O
Molecular Weight356.05 g/mol
Exact Mass354.94
IUPAC Name1-[1-(5-bromo-2,4-difluorophenyl)triazol-4-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cn(-c2cc(Br)c(F)cc2F)nn1)C(F)(F)F
InChIInChI=1S/C10H3BrF5N3O/c11-4-1-8(6(13)2-5(4)12)19-3-7(17-18-19)9(20)10(14,15)16/h1-3H
InChIKeyLCVAEGQEXGSEHY-UHFFFAOYSA-N
XLogP3.05
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.05
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[1-(2-bromo-6-fluorophenyl)triazol-4-yl]-2,2,2-trifluoroethanone
CID 107603589
[1-(5-bromo-2,4-difluorophenyl)triazol-4-yl]methanol
CID 102855052
1-(5-bromo-2,4-difluorophenyl)-4-(chloromethyl)triazole
CID 102855059
2,2,2-trifluoro-1-[1-(3-fluorophenyl)triazol-4-yl]ethanone
CID 62581957
2,2,2-trifluoro-1-[1-(3-methoxyphenyl)triazol-4-yl]ethanone
CID 62580870
1-[1-(3,4-dimethylphenyl)triazol-4-yl]-2,2,2-trifluoroethanone
CID 62580153
1-(5-bromo-2,4-difluorophenyl)-4-(1-bromopropyl)triazole
CID 102855060
1-[1-[(5-bromo-2-fluorophenyl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone
CID 62581065
1-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone
CID 65327077
1-(2-fluoro-4-methoxyphenyl)triazole-4-carboxylic acid
CID 112708353
1-(5-bromo-4-fluoro-2-methylphenyl)triazole-4-carbaldehyde
CID 107590390
1-(5-bromo-2,4-difluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 102854095

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-bromo-2,4-difluorophenyl)triazol-4-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[1-(5-bromo-2,4-difluorophenyl)triazol-4-yl]-2,2,2-trifluoroethanone (CID 102855079) is 1-[1-(5-bromo-2,4-difluorophenyl)triazol-4-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[1-(5-bromo-2,4-difluorophenyl)triazol-4-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[1-(5-bromo-2,4-difluorophenyl)triazol-4-yl]-2,2,2-trifluoroethanone is O=C(c1cn(-c2cc(Br)c(F)cc2F)nn1)C(F)(F)F.
What is the InChIKey of 1-[1-(5-bromo-2,4-difluorophenyl)triazol-4-yl]-2,2,2-trifluoroethanone?
The InChIKey is LCVAEGQEXGSEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3BrF5N3O/c11-4-1-8(6(13)2-5(4)12)19-3-7(17-18-19)9(20)10(14,15)16/h1-3H.
What are the key properties of 1-[1-(5-bromo-2,4-difluorophenyl)triazol-4-yl]-2,2,2-trifluoroethanone?
1-[1-(5-bromo-2,4-difluorophenyl)triazol-4-yl]-2,2,2-trifluoroethanone has a molecular weight of 356.05 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-bromo-2,4-difluorophenyl)triazol-4-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 102855079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).