1-[4-bromo-2-(trifluoromethyl)phenyl]-2-(1-methyltriazol-4-yl)ethanone

C12H9BrF3N3O — CID 107046980

IUPAC1-[4-bromo-2-(trifluoromethyl)phenyl]-2-(1-methyltriazol-4-yl)ethanone
SMILESCn1cc(CC(=O)c2ccc(Br)cc2C(F)(F)F)nn1
InChIInChI=1S/C12H9BrF3N3O/c1-19-6-8(17-18-19)5-11(20)9-3-2-7(13)4-10(9)12(14,15)16/h2-4,6H,5H2,1H3
InChIKeyNEOYNJKUIJXYLZ-UHFFFAOYSA-N
MW348.12 g/mol
LogP3.02
Rot. Bonds3

About 1-[4-bromo-2-(trifluoromethyl)phenyl]-2-(1-methyltriazol-4-yl)ethanone

1-[4-bromo-2-(trifluoromethyl)phenyl]-2-(1-methyltriazol-4-yl)ethanone (PubChem CID 107046980) has the molecular formula C12H9BrF3N3O and a molecular weight of 348.12 g/mol. Its IUPAC name is 1-[4-bromo-2-(trifluoromethyl)phenyl]-2-(1-methyltriazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[4-bromo-2-(trifluoromethyl)phenyl]-2-(1-methyltriazol-4-yl)ethanone
PubChem CID107046980
Molecular FormulaC12H9BrF3N3O
Molecular Weight348.12 g/mol
Exact Mass346.99
IUPAC Name1-[4-bromo-2-(trifluoromethyl)phenyl]-2-(1-methyltriazol-4-yl)ethanone
SMILESCn1cc(CC(=O)c2ccc(Br)cc2C(F)(F)F)nn1
InChIInChI=1S/C12H9BrF3N3O/c1-19-6-8(17-18-19)5-11(20)9-3-2-7(13)4-10(9)12(14,15)16/h2-4,6H,5H2,1H3
InChIKeyNEOYNJKUIJXYLZ-UHFFFAOYSA-N
XLogP3.02
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.12
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(trifluoromethyl)phenyl]-2-(1-methyltriazol-4-yl)ethanone?
The IUPAC name of 1-[4-bromo-2-(trifluoromethyl)phenyl]-2-(1-methyltriazol-4-yl)ethanone (CID 107046980) is 1-[4-bromo-2-(trifluoromethyl)phenyl]-2-(1-methyltriazol-4-yl)ethanone.
What is the SMILES notation for 1-[4-bromo-2-(trifluoromethyl)phenyl]-2-(1-methyltriazol-4-yl)ethanone?
The canonical SMILES for 1-[4-bromo-2-(trifluoromethyl)phenyl]-2-(1-methyltriazol-4-yl)ethanone is Cn1cc(CC(=O)c2ccc(Br)cc2C(F)(F)F)nn1.
What is the InChIKey of 1-[4-bromo-2-(trifluoromethyl)phenyl]-2-(1-methyltriazol-4-yl)ethanone?
The InChIKey is NEOYNJKUIJXYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF3N3O/c1-19-6-8(17-18-19)5-11(20)9-3-2-7(13)4-10(9)12(14,15)16/h2-4,6H,5H2,1H3.
What are the key properties of 1-[4-bromo-2-(trifluoromethyl)phenyl]-2-(1-methyltriazol-4-yl)ethanone?
1-[4-bromo-2-(trifluoromethyl)phenyl]-2-(1-methyltriazol-4-yl)ethanone has a molecular weight of 348.12 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(trifluoromethyl)phenyl]-2-(1-methyltriazol-4-yl)ethanone is sourced from PubChem (CID 107046980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).