1-(4-bromo-2-chlorophenyl)-2,2,2-trifluoroethanone

C8H3BrClF3O — CID 122156840

IUPAC1-(4-bromo-2-chlorophenyl)-2,2,2-trifluoroethanone
SMILESO=C(c1ccc(Br)cc1Cl)C(F)(F)F
InChIInChI=1S/C8H3BrClF3O/c9-4-1-2-5(6(10)3-4)7(14)8(11,12)13/h1-3H
InChIKeyMTVYLXGRYYAVTG-UHFFFAOYSA-N
MW287.46 g/mol
LogP3.85
Rot. Bonds1

About 1-(4-bromo-2-chlorophenyl)-2,2,2-trifluoroethanone

1-(4-bromo-2-chlorophenyl)-2,2,2-trifluoroethanone (PubChem CID 122156840) has the molecular formula C8H3BrClF3O and a molecular weight of 287.46 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-2,2,2-trifluoroethanone
PubChem CID122156840
Molecular FormulaC8H3BrClF3O
Molecular Weight287.46 g/mol
Exact Mass285.90
IUPAC Name1-(4-bromo-2-chlorophenyl)-2,2,2-trifluoroethanone
SMILESO=C(c1ccc(Br)cc1Cl)C(F)(F)F
InChIInChI=1S/C8H3BrClF3O/c9-4-1-2-5(6(10)3-4)7(14)8(11,12)13/h1-3H
InChIKeyMTVYLXGRYYAVTG-UHFFFAOYSA-N
XLogP3.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.46
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-2,2,2-trifluoroethanone (CID 122156840) is 1-(4-bromo-2-chlorophenyl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-2,2,2-trifluoroethanone is O=C(c1ccc(Br)cc1Cl)C(F)(F)F.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-2,2,2-trifluoroethanone?
The InChIKey is MTVYLXGRYYAVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrClF3O/c9-4-1-2-5(6(10)3-4)7(14)8(11,12)13/h1-3H.
What are the key properties of 1-(4-bromo-2-chlorophenyl)-2,2,2-trifluoroethanone?
1-(4-bromo-2-chlorophenyl)-2,2,2-trifluoroethanone has a molecular weight of 287.46 g/mol, XLogP of 3.85, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 122156840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).