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

C10H7BrFN3O — CID 165469671

IUPAC1-[1-(2-bromo-6-fluorophenyl)triazol-4-yl]ethanone
SMILESCC(=O)c1cn(-c2c(F)cccc2Br)nn1
InChIInChI=1S/C10H7BrFN3O/c1-6(16)9-5-15(14-13-9)10-7(11)3-2-4-8(10)12/h2-5H,1H3
InChIKeyDFTIGTHGTWIJKG-UHFFFAOYSA-N
MW284.09 g/mol
LogP2.37
Rot. Bonds2

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

1-[1-(2-bromo-6-fluorophenyl)triazol-4-yl]ethanone (PubChem CID 165469671) has the molecular formula C10H7BrFN3O and a molecular weight of 284.09 g/mol. Its IUPAC name is 1-[1-(2-bromo-6-fluorophenyl)triazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-(2-bromo-6-fluorophenyl)triazol-4-yl]ethanone
PubChem CID165469671
Molecular FormulaC10H7BrFN3O
Molecular Weight284.09 g/mol
Exact Mass282.98
IUPAC Name1-[1-(2-bromo-6-fluorophenyl)triazol-4-yl]ethanone
SMILESCC(=O)c1cn(-c2c(F)cccc2Br)nn1
InChIInChI=1S/C10H7BrFN3O/c1-6(16)9-5-15(14-13-9)10-7(11)3-2-4-8(10)12/h2-5H,1H3
InChIKeyDFTIGTHGTWIJKG-UHFFFAOYSA-N
XLogP2.37
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.09
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bromo-6-fluorophenyl)triazol-4-yl]ethanone?
The IUPAC name of 1-[1-(2-bromo-6-fluorophenyl)triazol-4-yl]ethanone (CID 165469671) is 1-[1-(2-bromo-6-fluorophenyl)triazol-4-yl]ethanone.
What is the SMILES notation for 1-[1-(2-bromo-6-fluorophenyl)triazol-4-yl]ethanone?
The canonical SMILES for 1-[1-(2-bromo-6-fluorophenyl)triazol-4-yl]ethanone is CC(=O)c1cn(-c2c(F)cccc2Br)nn1.
What is the InChIKey of 1-[1-(2-bromo-6-fluorophenyl)triazol-4-yl]ethanone?
The InChIKey is DFTIGTHGTWIJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrFN3O/c1-6(16)9-5-15(14-13-9)10-7(11)3-2-4-8(10)12/h2-5H,1H3.
What are the key properties of 1-[1-(2-bromo-6-fluorophenyl)triazol-4-yl]ethanone?
1-[1-(2-bromo-6-fluorophenyl)triazol-4-yl]ethanone has a molecular weight of 284.09 g/mol, XLogP of 2.37, 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]ethanone is sourced from PubChem (CID 165469671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).