1-ethoxy-1-(3-fluoro-4-methylphenyl)butan-2-one

C13H17FO2 — CID 83226776

IUPAC1-ethoxy-1-(3-fluoro-4-methylphenyl)butan-2-one
SMILESCCOC(C(=O)CC)c1ccc(C)c(F)c1
InChIInChI=1S/C13H17FO2/c1-4-12(15)13(16-5-2)10-7-6-9(3)11(14)8-10/h6-8,13H,4-5H2,1-3H3
InChIKeyHCQHFNYVRYNYOH-UHFFFAOYSA-N
MW224.27 g/mol
LogP3.19
Rot. Bonds5

About 1-ethoxy-1-(3-fluoro-4-methylphenyl)butan-2-one

1-ethoxy-1-(3-fluoro-4-methylphenyl)butan-2-one (PubChem CID 83226776) has the molecular formula C13H17FO2 and a molecular weight of 224.27 g/mol. Its IUPAC name is 1-ethoxy-1-(3-fluoro-4-methylphenyl)butan-2-one.

Molecular Properties

Compound Name1-ethoxy-1-(3-fluoro-4-methylphenyl)butan-2-one
PubChem CID83226776
Molecular FormulaC13H17FO2
Molecular Weight224.27 g/mol
Exact Mass224.12
IUPAC Name1-ethoxy-1-(3-fluoro-4-methylphenyl)butan-2-one
SMILESCCOC(C(=O)CC)c1ccc(C)c(F)c1
InChIInChI=1S/C13H17FO2/c1-4-12(15)13(16-5-2)10-7-6-9(3)11(14)8-10/h6-8,13H,4-5H2,1-3H3
InChIKeyHCQHFNYVRYNYOH-UHFFFAOYSA-N
XLogP3.19
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 ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-ethoxy-1-(3-fluoro-4-methylphenyl)propan-2-one
CID 83226180
1-(3,4-difluorophenyl)-1-ethoxypentan-2-one
CID 83226108
ethyl 2-(3-fluoro-4-methylphenyl)-2-hydroxyacetate
CID 63648295
1-(3-bromo-4-chlorophenyl)-1-ethoxybutan-2-one
CID 83241747
1-(4-tert-butylphenyl)-1-ethoxybutan-2-one
CID 83225500
ethyl 3-amino-3-(3-fluoro-4-methylphenyl)propanoate
CID 63644834
2-ethoxy-1-(3-fluoro-4-methylphenyl)ethanol
CID 79568215
1-(3-bromo-4-fluorophenyl)-1-propoxybutan-2-one
CID 83225505
1-(4-bromo-2-fluorophenyl)-1-ethoxybutan-2-one
CID 83224979
1-(3,5-dimethoxyphenyl)-1-ethoxybutan-2-one
CID 83226663
ethyl 3-(3-fluoro-4-methylphenyl)-2-methylpropanoate
CID 70640795
2-(3-chloro-4-fluorophenyl)-2-ethoxyacetic acid
CID 83224808

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-1-(3-fluoro-4-methylphenyl)butan-2-one?
The IUPAC name of 1-ethoxy-1-(3-fluoro-4-methylphenyl)butan-2-one (CID 83226776) is 1-ethoxy-1-(3-fluoro-4-methylphenyl)butan-2-one.
What is the SMILES notation for 1-ethoxy-1-(3-fluoro-4-methylphenyl)butan-2-one?
The canonical SMILES for 1-ethoxy-1-(3-fluoro-4-methylphenyl)butan-2-one is CCOC(C(=O)CC)c1ccc(C)c(F)c1.
What is the InChIKey of 1-ethoxy-1-(3-fluoro-4-methylphenyl)butan-2-one?
The InChIKey is HCQHFNYVRYNYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO2/c1-4-12(15)13(16-5-2)10-7-6-9(3)11(14)8-10/h6-8,13H,4-5H2,1-3H3.
What are the key properties of 1-ethoxy-1-(3-fluoro-4-methylphenyl)butan-2-one?
1-ethoxy-1-(3-fluoro-4-methylphenyl)butan-2-one has a molecular weight of 224.27 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-1-(3-fluoro-4-methylphenyl)butan-2-one is sourced from PubChem (CID 83226776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).