1-[1-(2-bromo-6-fluorophenyl)triazol-4-yl]-2,2,2-trifluoroethanone

C10H4BrF4N3O — CID 107603589

IUPAC1-[1-(2-bromo-6-fluorophenyl)triazol-4-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cn(-c2c(F)cccc2Br)nn1)C(F)(F)F
InChIInChI=1S/C10H4BrF4N3O/c11-5-2-1-3-6(12)8(5)18-4-7(16-17-18)9(19)10(13,14)15/h1-4H
InChIKeyDFJCIPVSOBKUHP-UHFFFAOYSA-N
MW338.06 g/mol
LogP2.91
Rot. Bonds2

About 1-[1-(2-bromo-6-fluorophenyl)triazol-4-yl]-2,2,2-trifluoroethanone

1-[1-(2-bromo-6-fluorophenyl)triazol-4-yl]-2,2,2-trifluoroethanone (PubChem CID 107603589) has the molecular formula C10H4BrF4N3O and a molecular weight of 338.06 g/mol. Its IUPAC name is 1-[1-(2-bromo-6-fluorophenyl)triazol-4-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[1-(2-bromo-6-fluorophenyl)triazol-4-yl]-2,2,2-trifluoroethanone
PubChem CID107603589
Molecular FormulaC10H4BrF4N3O
Molecular Weight338.06 g/mol
Exact Mass336.95
IUPAC Name1-[1-(2-bromo-6-fluorophenyl)triazol-4-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cn(-c2c(F)cccc2Br)nn1)C(F)(F)F
InChIInChI=1S/C10H4BrF4N3O/c11-5-2-1-3-6(12)8(5)18-4-7(16-17-18)9(19)10(13,14)15/h1-4H
InChIKeyDFJCIPVSOBKUHP-UHFFFAOYSA-N
XLogP2.91
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.06
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(2-bromo-6-fluorophenyl)triazol-4-yl]ethanone
CID 165469671
1-[1-(5-bromo-2,4-difluorophenyl)triazol-4-yl]-2,2,2-trifluoroethanone
CID 102855079
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-[1-[(5-bromo-2-fluorophenyl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone
CID 62581065
1-[[1-(2-bromo-6-fluorophenyl)triazol-4-yl]methyl]piperazine
CID 154771728
2,2,2-trifluoro-1-[1-[2-(2-fluorophenyl)sulfanylethyl]triazol-4-yl]ethanone
CID 62579598
1-(2-bromo-6-fluorophenyl)benzotriazole-5-carboxylic acid
CID 107600858
1-[1-[2-(3-bromophenoxy)ethyl]triazol-4-yl]-2,2,2-trifluoroethanone
CID 62579974
1-[1-(2-ethyl-2-hydroxybutyl)triazol-4-yl]-2,2,2-trifluoroethanone
CID 114496931
2,2,2-trifluoro-1-[1-(2-fluoroethyl)triazol-4-yl]ethanone
CID 80694821

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bromo-6-fluorophenyl)triazol-4-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[1-(2-bromo-6-fluorophenyl)triazol-4-yl]-2,2,2-trifluoroethanone (CID 107603589) is 1-[1-(2-bromo-6-fluorophenyl)triazol-4-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[1-(2-bromo-6-fluorophenyl)triazol-4-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[1-(2-bromo-6-fluorophenyl)triazol-4-yl]-2,2,2-trifluoroethanone is O=C(c1cn(-c2c(F)cccc2Br)nn1)C(F)(F)F.
What is the InChIKey of 1-[1-(2-bromo-6-fluorophenyl)triazol-4-yl]-2,2,2-trifluoroethanone?
The InChIKey is DFJCIPVSOBKUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4BrF4N3O/c11-5-2-1-3-6(12)8(5)18-4-7(16-17-18)9(19)10(13,14)15/h1-4H.
What are the key properties of 1-[1-(2-bromo-6-fluorophenyl)triazol-4-yl]-2,2,2-trifluoroethanone?
1-[1-(2-bromo-6-fluorophenyl)triazol-4-yl]-2,2,2-trifluoroethanone has a molecular weight of 338.06 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-bromo-6-fluorophenyl)triazol-4-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 107603589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).