1-[3-bromo-2-chloro-6-(trifluoromethyl)phenyl]ethanone

C9H5BrClF3O — CID 121227614

IUPAC1-[3-bromo-2-chloro-6-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)c1c(C(F)(F)F)ccc(Br)c1Cl
InChIInChI=1S/C9H5BrClF3O/c1-4(15)7-5(9(12,13)14)2-3-6(10)8(7)11/h2-3H,1H3
InChIKeyLNGGPFKZPYOUOS-UHFFFAOYSA-N
MW301.49 g/mol
LogP4.32
Rot. Bonds1

About 1-[3-bromo-2-chloro-6-(trifluoromethyl)phenyl]ethanone

1-[3-bromo-2-chloro-6-(trifluoromethyl)phenyl]ethanone (PubChem CID 121227614) has the molecular formula C9H5BrClF3O and a molecular weight of 301.49 g/mol. Its IUPAC name is 1-[3-bromo-2-chloro-6-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-bromo-2-chloro-6-(trifluoromethyl)phenyl]ethanone
PubChem CID121227614
Molecular FormulaC9H5BrClF3O
Molecular Weight301.49 g/mol
Exact Mass299.92
IUPAC Name1-[3-bromo-2-chloro-6-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)c1c(C(F)(F)F)ccc(Br)c1Cl
InChIInChI=1S/C9H5BrClF3O/c1-4(15)7-5(9(12,13)14)2-3-6(10)8(7)11/h2-3H,1H3
InChIKeyLNGGPFKZPYOUOS-UHFFFAOYSA-N
XLogP4.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.49
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-2-chloro-6-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[3-bromo-2-chloro-6-(trifluoromethyl)phenyl]ethanone (CID 121227614) is 1-[3-bromo-2-chloro-6-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[3-bromo-2-chloro-6-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[3-bromo-2-chloro-6-(trifluoromethyl)phenyl]ethanone is CC(=O)c1c(C(F)(F)F)ccc(Br)c1Cl.
What is the InChIKey of 1-[3-bromo-2-chloro-6-(trifluoromethyl)phenyl]ethanone?
The InChIKey is LNGGPFKZPYOUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrClF3O/c1-4(15)7-5(9(12,13)14)2-3-6(10)8(7)11/h2-3H,1H3.
What are the key properties of 1-[3-bromo-2-chloro-6-(trifluoromethyl)phenyl]ethanone?
1-[3-bromo-2-chloro-6-(trifluoromethyl)phenyl]ethanone has a molecular weight of 301.49 g/mol, XLogP of 4.32, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-2-chloro-6-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 121227614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).