2-bromo-1-(2-chloro-4,6-difluorophenyl)ethanone

C8H4BrClF2O — CID 131094732

IUPAC2-bromo-1-(2-chloro-4,6-difluorophenyl)ethanone
SMILESO=C(CBr)c1c(F)cc(F)cc1Cl
InChIInChI=1S/C8H4BrClF2O/c9-3-7(13)8-5(10)1-4(11)2-6(8)12/h1-2H,3H2
InChIKeyMJXXQHPBPCHSND-UHFFFAOYSA-N
MW269.47 g/mol
LogP3.20
Rot. Bonds2

About 2-bromo-1-(2-chloro-4,6-difluorophenyl)ethanone

2-bromo-1-(2-chloro-4,6-difluorophenyl)ethanone (PubChem CID 131094732) has the molecular formula C8H4BrClF2O and a molecular weight of 269.47 g/mol. Its IUPAC name is 2-bromo-1-(2-chloro-4,6-difluorophenyl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(2-chloro-4,6-difluorophenyl)ethanone
PubChem CID131094732
Molecular FormulaC8H4BrClF2O
Molecular Weight269.47 g/mol
Exact Mass267.91
IUPAC Name2-bromo-1-(2-chloro-4,6-difluorophenyl)ethanone
SMILESO=C(CBr)c1c(F)cc(F)cc1Cl
InChIInChI=1S/C8H4BrClF2O/c9-3-7(13)8-5(10)1-4(11)2-6(8)12/h1-2H,3H2
InChIKeyMJXXQHPBPCHSND-UHFFFAOYSA-N
XLogP3.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.47
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2-chloro-4,6-difluorophenyl)ethanone?
The IUPAC name of 2-bromo-1-(2-chloro-4,6-difluorophenyl)ethanone (CID 131094732) is 2-bromo-1-(2-chloro-4,6-difluorophenyl)ethanone.
What is the SMILES notation for 2-bromo-1-(2-chloro-4,6-difluorophenyl)ethanone?
The canonical SMILES for 2-bromo-1-(2-chloro-4,6-difluorophenyl)ethanone is O=C(CBr)c1c(F)cc(F)cc1Cl.
What is the InChIKey of 2-bromo-1-(2-chloro-4,6-difluorophenyl)ethanone?
The InChIKey is MJXXQHPBPCHSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrClF2O/c9-3-7(13)8-5(10)1-4(11)2-6(8)12/h1-2H,3H2.
What are the key properties of 2-bromo-1-(2-chloro-4,6-difluorophenyl)ethanone?
2-bromo-1-(2-chloro-4,6-difluorophenyl)ethanone has a molecular weight of 269.47 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2-chloro-4,6-difluorophenyl)ethanone is sourced from PubChem (CID 131094732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).