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

C11H6BrF4N3O — CID 62581065

IUPAC1-[1-[(5-bromo-2-fluorophenyl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cn(Cc2cc(Br)ccc2F)nn1)C(F)(F)F
InChIInChI=1S/C11H6BrF4N3O/c12-7-1-2-8(13)6(3-7)4-19-5-9(17-18-19)10(20)11(14,15)16/h1-3,5H,4H2
InChIKeyYIZTZIXIFOTPHX-UHFFFAOYSA-N
MW352.09 g/mol
LogP2.97
Rot. Bonds3

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

1-[1-[(5-bromo-2-fluorophenyl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone (PubChem CID 62581065) has the molecular formula C11H6BrF4N3O and a molecular weight of 352.09 g/mol. Its IUPAC name is 1-[1-[(5-bromo-2-fluorophenyl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[1-[(5-bromo-2-fluorophenyl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone
PubChem CID62581065
Molecular FormulaC11H6BrF4N3O
Molecular Weight352.09 g/mol
Exact Mass350.96
IUPAC Name1-[1-[(5-bromo-2-fluorophenyl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cn(Cc2cc(Br)ccc2F)nn1)C(F)(F)F
InChIInChI=1S/C11H6BrF4N3O/c12-7-1-2-8(13)6(3-7)4-19-5-9(17-18-19)10(20)11(14,15)16/h1-3,5H,4H2
InChIKeyYIZTZIXIFOTPHX-UHFFFAOYSA-N
XLogP2.97
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.09
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone
CID 65327077
5-[1-[(5-bromo-2-fluorophenyl)methyl]triazol-4-yl]pentanoic acid
CID 104538718
1-[(5-bromo-2-fluorophenyl)methyl]pyrazole-4-carboxylic acid
CID 43565358
1-[2-[(5-bromo-2-fluorophenyl)methylamino]ethyl]triazole-4-carboxylic acid
CID 103243191
1-[1-[2-(3-bromophenoxy)ethyl]triazol-4-yl]-2,2,2-trifluoroethanone
CID 62579974
1-[1-(1-benzothiophen-3-ylmethyl)triazol-4-yl]-2,2,2-trifluoroethanone
CID 63737966
2,2,2-trifluoro-1-[1-(2-fluoroethyl)triazol-4-yl]ethanone
CID 80694821
2,2,2-trifluoro-1-[1-(3,3,3-trifluoropropyl)triazol-4-yl]ethanone
CID 64566160
1-[1-(2-ethylbutyl)triazol-4-yl]-2,2,2-trifluoroethanone
CID 82930284
1-[1-[(5-bromo-2-fluorophenyl)methyl]triazol-4-yl]butan-1-amine
CID 106228788
2,2,2-trifluoro-1-[1-[(3-methyl-2-pyridinyl)methyl]triazol-4-yl]ethanone
CID 112651297
2,2,2-trifluoro-1-[1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazol-4-yl]ethanone
CID 64773563

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(5-bromo-2-fluorophenyl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[1-[(5-bromo-2-fluorophenyl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone (CID 62581065) is 1-[1-[(5-bromo-2-fluorophenyl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[1-[(5-bromo-2-fluorophenyl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[1-[(5-bromo-2-fluorophenyl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone is O=C(c1cn(Cc2cc(Br)ccc2F)nn1)C(F)(F)F.
What is the InChIKey of 1-[1-[(5-bromo-2-fluorophenyl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone?
The InChIKey is YIZTZIXIFOTPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrF4N3O/c12-7-1-2-8(13)6(3-7)4-19-5-9(17-18-19)10(20)11(14,15)16/h1-3,5H,4H2.
What are the key properties of 1-[1-[(5-bromo-2-fluorophenyl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone?
1-[1-[(5-bromo-2-fluorophenyl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone has a molecular weight of 352.09 g/mol, XLogP of 2.97, 3 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-fluorophenyl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 62581065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).