bromoethane;1-(2,6-difluorophenyl)butan-1-one;1-(2,6-difluorophenyl)ethanone;methane

C21H25BrF4O2 — CID 160628964

IUPACbromoethane;1-(2,6-difluorophenyl)butan-1-one;1-(2,6-difluorophenyl)ethanone;methane
SMILESC.CC(=O)c1c(F)cccc1F.CCBr.CCCC(=O)c1c(F)cccc1F
InChIInChI=1S/C10H10F2O.C8H6F2O.C2H5Br.CH4/c1-2-4-9(13)10-7(11)5-3-6-8(10)12;1-5(11)8-6(9)3-2-4-7(8)10;1-2-3;/h3,5-6H,2,4H2,1H3;2-4H,1H3;2H2,1H3;1H4
InChIKeyRHRFMDDDDOULLM-UHFFFAOYSA-N
MW465.33 g/mol
LogP7.15
Rot. Bonds4

About bromoethane;1-(2,6-difluorophenyl)butan-1-one;1-(2,6-difluorophenyl)ethanone;methane

bromoethane;1-(2,6-difluorophenyl)butan-1-one;1-(2,6-difluorophenyl)ethanone;methane (PubChem CID 160628964) has the molecular formula C21H25BrF4O2 and a molecular weight of 465.33 g/mol. Its IUPAC name is bromoethane;1-(2,6-difluorophenyl)butan-1-one;1-(2,6-difluorophenyl)ethanone;methane.

Molecular Properties

Compound Namebromoethane;1-(2,6-difluorophenyl)butan-1-one;1-(2,6-difluorophenyl)ethanone;methane
PubChem CID160628964
Molecular FormulaC21H25BrF4O2
Molecular Weight465.33 g/mol
Exact Mass464.10
IUPAC Namebromoethane;1-(2,6-difluorophenyl)butan-1-one;1-(2,6-difluorophenyl)ethanone;methane
SMILESC.CC(=O)c1c(F)cccc1F.CCBr.CCCC(=O)c1c(F)cccc1F
InChIInChI=1S/C10H10F2O.C8H6F2O.C2H5Br.CH4/c1-2-4-9(13)10-7(11)5-3-6-8(10)12;1-5(11)8-6(9)3-2-4-7(8)10;1-2-3;/h3,5-6H,2,4H2,1H3;2-4H,1H3;2H2,1H3;1H4
InChIKeyRHRFMDDDDOULLM-UHFFFAOYSA-N
XLogP7.15
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.33
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze bromoethane;1-(2,6-difluorophenyl)butan-1-one;1-(2,6-difluorophenyl)ethanone;methane with MolForge

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Related Compounds

1-(2-amino-6-fluorophenyl)butan-1-one
CID 58906429
1-(2,6-difluorophenyl)octan-1-one
CID 79522078
1-(2,6-difluorophenyl)hexane-1,3-dione
CID 61393364
5-bromo-1-(2,6-difluorophenyl)pentan-1-one
CID 146010071
1-(2,6-difluorophenyl)butane-1,3-dione
CID 43089596
2-(dibutylamino)-1-(2,6-difluorophenyl)ethanone
CID 43227933
ethane;1-(2-fluoro-6-hydroxyphenyl)propan-1-one
CID 161428232
1-(2,6-difluorophenyl)-3-methylbut-3-en-1-one
CID 79522478
1-(2-fluoro-6-iodophenyl)ethanone
CID 20777138
2-(2-butoxyethoxy)-1-(2,6-difluorophenyl)ethanone
CID 43800204
3-bromo-1-[2-(difluoromethyl)-6-fluorophenyl]propan-1-one
CID 134625173
1-(2,6-difluorophenyl)-3-(2-methoxyethoxy)propan-1-one
CID 102927411

Frequently Asked Questions

What is the IUPAC name of bromoethane;1-(2,6-difluorophenyl)butan-1-one;1-(2,6-difluorophenyl)ethanone;methane?
The IUPAC name of bromoethane;1-(2,6-difluorophenyl)butan-1-one;1-(2,6-difluorophenyl)ethanone;methane (CID 160628964) is bromoethane;1-(2,6-difluorophenyl)butan-1-one;1-(2,6-difluorophenyl)ethanone;methane.
What is the SMILES notation for bromoethane;1-(2,6-difluorophenyl)butan-1-one;1-(2,6-difluorophenyl)ethanone;methane?
The canonical SMILES for bromoethane;1-(2,6-difluorophenyl)butan-1-one;1-(2,6-difluorophenyl)ethanone;methane is C.CC(=O)c1c(F)cccc1F.CCBr.CCCC(=O)c1c(F)cccc1F.
What is the InChIKey of bromoethane;1-(2,6-difluorophenyl)butan-1-one;1-(2,6-difluorophenyl)ethanone;methane?
The InChIKey is RHRFMDDDDOULLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2O.C8H6F2O.C2H5Br.CH4/c1-2-4-9(13)10-7(11)5-3-6-8(10)12;1-5(11)8-6(9)3-2-4-7(8)10;1-2-3;/h3,5-6H,2,4H2,1H3;2-4H,1H3;2H2,1H3;1H4.
What are the key properties of bromoethane;1-(2,6-difluorophenyl)butan-1-one;1-(2,6-difluorophenyl)ethanone;methane?
bromoethane;1-(2,6-difluorophenyl)butan-1-one;1-(2,6-difluorophenyl)ethanone;methane has a molecular weight of 465.33 g/mol, XLogP of 7.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bromoethane;1-(2,6-difluorophenyl)butan-1-one;1-(2,6-difluorophenyl)ethanone;methane is sourced from PubChem (CID 160628964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).