3-ethoxy-1-(2-fluoro-4,6-dimethylphenyl)propan-1-one

C13H17FO2 — CID 106880998

IUPAC3-ethoxy-1-(2-fluoro-4,6-dimethylphenyl)propan-1-one
SMILESCCOCCC(=O)c1c(C)cc(C)cc1F
InChIInChI=1S/C13H17FO2/c1-4-16-6-5-12(15)13-10(3)7-9(2)8-11(13)14/h7-8H,4-6H2,1-3H3
InChIKeyUNSOLDZGRJYCRP-UHFFFAOYSA-N
MW224.27 g/mol
LogP3.05
Rot. Bonds5

About 3-ethoxy-1-(2-fluoro-4,6-dimethylphenyl)propan-1-one

3-ethoxy-1-(2-fluoro-4,6-dimethylphenyl)propan-1-one (PubChem CID 106880998) has the molecular formula C13H17FO2 and a molecular weight of 224.27 g/mol. Its IUPAC name is 3-ethoxy-1-(2-fluoro-4,6-dimethylphenyl)propan-1-one.

Molecular Properties

Compound Name3-ethoxy-1-(2-fluoro-4,6-dimethylphenyl)propan-1-one
PubChem CID106880998
Molecular FormulaC13H17FO2
Molecular Weight224.27 g/mol
Exact Mass224.12
IUPAC Name3-ethoxy-1-(2-fluoro-4,6-dimethylphenyl)propan-1-one
SMILESCCOCCC(=O)c1c(C)cc(C)cc1F
InChIInChI=1S/C13H17FO2/c1-4-16-6-5-12(15)13-10(3)7-9(2)8-11(13)14/h7-8H,4-6H2,1-3H3
InChIKeyUNSOLDZGRJYCRP-UHFFFAOYSA-N
XLogP3.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.27
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-fluoro-4,6-dimethylphenyl)propan-1-one
CID 106880723
5-ethoxy-1-(2,4,6-trimethylphenyl)pentane-1,3-dione
CID 43321496
1-(2-fluoro-4,6-dimethylphenyl)-3-(3-methylphenoxy)propan-1-one
CID 106883224
1-(2-fluoro-4,6-dimethylphenyl)-2-methoxyethanone
CID 106880740
1-(2-fluoro-4,6-dimethylphenyl)-3-methoxy-3-methylbutan-1-one
CID 106883351
1-(2-methoxy-4,6-dimethylphenyl)-3-propoxypropan-1-one
CID 106681993
1-(2-fluoro-4,6-dimethylphenyl)-2-(2-methoxyethylamino)ethanone
CID 106883090
3-(2,2-difluoroethoxy)-1-(2-methoxy-4,6-dimethylphenyl)propan-1-one
CID 106680115
2-[2-ethoxyethyl(ethyl)amino]-1-(2,4,6-trimethylphenyl)ethanone
CID 63696690
1-(2-fluoro-4,6-dimethylphenyl)-2,2-dimethylbutan-1-one
CID 106883231
1-(3,4-dimethylphenyl)-3-ethoxypropan-1-one
CID 105093547
3-amino-1-(2-fluoro-4,6-dimethylphenyl)-2-methylpropan-1-one
CID 106883011

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1-(2-fluoro-4,6-dimethylphenyl)propan-1-one?
The IUPAC name of 3-ethoxy-1-(2-fluoro-4,6-dimethylphenyl)propan-1-one (CID 106880998) is 3-ethoxy-1-(2-fluoro-4,6-dimethylphenyl)propan-1-one.
What is the SMILES notation for 3-ethoxy-1-(2-fluoro-4,6-dimethylphenyl)propan-1-one?
The canonical SMILES for 3-ethoxy-1-(2-fluoro-4,6-dimethylphenyl)propan-1-one is CCOCCC(=O)c1c(C)cc(C)cc1F.
What is the InChIKey of 3-ethoxy-1-(2-fluoro-4,6-dimethylphenyl)propan-1-one?
The InChIKey is UNSOLDZGRJYCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO2/c1-4-16-6-5-12(15)13-10(3)7-9(2)8-11(13)14/h7-8H,4-6H2,1-3H3.
What are the key properties of 3-ethoxy-1-(2-fluoro-4,6-dimethylphenyl)propan-1-one?
3-ethoxy-1-(2-fluoro-4,6-dimethylphenyl)propan-1-one has a molecular weight of 224.27 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-(2-fluoro-4,6-dimethylphenyl)propan-1-one is sourced from PubChem (CID 106880998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).