3-(2,2-difluoroethoxy)-1-(2-methoxy-4,6-dimethylphenyl)propan-1-one

C14H18F2O3 — CID 106680115

IUPAC3-(2,2-difluoroethoxy)-1-(2-methoxy-4,6-dimethylphenyl)propan-1-one
SMILESCOc1cc(C)cc(C)c1C(=O)CCOCC(F)F
InChIInChI=1S/C14H18F2O3/c1-9-6-10(2)14(12(7-9)18-3)11(17)4-5-19-8-13(15)16/h6-7,13H,4-5,8H2,1-3H3
InChIKeyLYEKWGMNRJKGNH-UHFFFAOYSA-N
MW272.29 g/mol
LogP3.17
Rot. Bonds7

About 3-(2,2-difluoroethoxy)-1-(2-methoxy-4,6-dimethylphenyl)propan-1-one

3-(2,2-difluoroethoxy)-1-(2-methoxy-4,6-dimethylphenyl)propan-1-one (PubChem CID 106680115) has the molecular formula C14H18F2O3 and a molecular weight of 272.29 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-1-(2-methoxy-4,6-dimethylphenyl)propan-1-one.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-1-(2-methoxy-4,6-dimethylphenyl)propan-1-one
PubChem CID106680115
Molecular FormulaC14H18F2O3
Molecular Weight272.29 g/mol
Exact Mass272.12
IUPAC Name3-(2,2-difluoroethoxy)-1-(2-methoxy-4,6-dimethylphenyl)propan-1-one
SMILESCOc1cc(C)cc(C)c1C(=O)CCOCC(F)F
InChIInChI=1S/C14H18F2O3/c1-9-6-10(2)14(12(7-9)18-3)11(17)4-5-19-8-13(15)16/h6-7,13H,4-5,8H2,1-3H3
InChIKeyLYEKWGMNRJKGNH-UHFFFAOYSA-N
XLogP3.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxy-4,6-dimethylphenyl)-3-propoxypropan-1-one
CID 106681993
5-(2-methoxy-4,6-dimethylphenyl)-5-oxopentanoic acid
CID 98784357
4-hydroxy-1-(2-methoxy-4,6-dimethylphenyl)butan-1-one
CID 96659252
1-(2-methoxy-4,6-dimethylphenyl)-3-(methylamino)propan-1-one
CID 96672338
3-(2,2-difluoroethoxy)-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-one
CID 103206670
3-(2,2-difluoroethoxy)-1-(3-fluoro-5-methylphenyl)propan-1-one
CID 103147239
7-amino-1-(2-methoxy-4,6-dimethylphenyl)heptan-1-one
CID 106681678
1-(2-methoxy-4,6-dimethylphenyl)-2-methylsulfanylethanone
CID 106679943
1-(2-methoxy-4,6-dimethylphenyl)-3-pyridin-4-ylpropan-1-one
CID 106681967
3-ethoxy-1-(2-fluoro-4,6-dimethylphenyl)propan-1-one
CID 106880998
1-(2-methoxy-4,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 106681968
2-(4-fluorophenyl)-1-(2-methoxy-4,6-dimethylphenyl)ethanone
CID 106679903

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethoxy)-1-(2-methoxy-4,6-dimethylphenyl)propan-1-one?
The IUPAC name of 3-(2,2-difluoroethoxy)-1-(2-methoxy-4,6-dimethylphenyl)propan-1-one (CID 106680115) is 3-(2,2-difluoroethoxy)-1-(2-methoxy-4,6-dimethylphenyl)propan-1-one.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-1-(2-methoxy-4,6-dimethylphenyl)propan-1-one?
The canonical SMILES for 3-(2,2-difluoroethoxy)-1-(2-methoxy-4,6-dimethylphenyl)propan-1-one is COc1cc(C)cc(C)c1C(=O)CCOCC(F)F.
What is the InChIKey of 3-(2,2-difluoroethoxy)-1-(2-methoxy-4,6-dimethylphenyl)propan-1-one?
The InChIKey is LYEKWGMNRJKGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2O3/c1-9-6-10(2)14(12(7-9)18-3)11(17)4-5-19-8-13(15)16/h6-7,13H,4-5,8H2,1-3H3.
What are the key properties of 3-(2,2-difluoroethoxy)-1-(2-methoxy-4,6-dimethylphenyl)propan-1-one?
3-(2,2-difluoroethoxy)-1-(2-methoxy-4,6-dimethylphenyl)propan-1-one has a molecular weight of 272.29 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethoxy)-1-(2-methoxy-4,6-dimethylphenyl)propan-1-one is sourced from PubChem (CID 106680115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).