1-(2,4-diethoxyphenyl)-2,2,2-trifluoroethanone

C12H13F3O3 — CID 83952962

IUPAC1-(2,4-diethoxyphenyl)-2,2,2-trifluoroethanone
SMILESCCOc1ccc(C(=O)C(F)(F)F)c(OCC)c1
InChIInChI=1S/C12H13F3O3/c1-3-17-8-5-6-9(10(7-8)18-4-2)11(16)12(13,14)15/h5-7H,3-4H2,1-2H3
InChIKeyAQEVQRSJNBGIMH-UHFFFAOYSA-N
MW262.23 g/mol
LogP3.23
Rot. Bonds5

About 1-(2,4-diethoxyphenyl)-2,2,2-trifluoroethanone

1-(2,4-diethoxyphenyl)-2,2,2-trifluoroethanone (PubChem CID 83952962) has the molecular formula C12H13F3O3 and a molecular weight of 262.23 g/mol. Its IUPAC name is 1-(2,4-diethoxyphenyl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(2,4-diethoxyphenyl)-2,2,2-trifluoroethanone
PubChem CID83952962
Molecular FormulaC12H13F3O3
Molecular Weight262.23 g/mol
Exact Mass262.08
IUPAC Name1-(2,4-diethoxyphenyl)-2,2,2-trifluoroethanone
SMILESCCOc1ccc(C(=O)C(F)(F)F)c(OCC)c1
InChIInChI=1S/C12H13F3O3/c1-3-17-8-5-6-9(10(7-8)18-4-2)11(16)12(13,14)15/h5-7H,3-4H2,1-2H3
InChIKeyAQEVQRSJNBGIMH-UHFFFAOYSA-N
XLogP3.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-bromo-4-ethoxyphenyl)-2,2,2-trifluoroethanone
CID 81429202
2,4-diethoxybenzoate
CID 6951194
2,4-diethoxybenzamide
CID 17145726
2,2-dibromo-1-(2,4-diethoxyphenyl)ethanone
CID 166607863
[5-ethoxy-2-[2-(methylamino)ethylcarbamoyl]phenyl] 2,2,2-trifluoroacetate
CID 140543066
2-[4-ethoxy-2-(trifluoromethoxy)phenyl]acetic acid
CID 170999024
2,4-diethoxy-N-(2-ethoxyphenyl)benzamide
CID 17340647
1-(2,5-diethoxyphenyl)ethanone
CID 4075332
1-(3-ethoxy-4-fluorophenyl)-2,2,2-trifluoroethanone
CID 91656438
[3-ethoxy-4-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-2-methylpropanoyl]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate
CID 87666348
4-ethoxy-N'-(4-ethoxy-2-hydroxybenzoyl)-2-hydroxybenzohydrazide
CID 20557201
5-ethoxy-2-(2,2,2-trifluoroethoxy)benzoic acid
CID 23035342

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-diethoxyphenyl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(2,4-diethoxyphenyl)-2,2,2-trifluoroethanone (CID 83952962) is 1-(2,4-diethoxyphenyl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(2,4-diethoxyphenyl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(2,4-diethoxyphenyl)-2,2,2-trifluoroethanone is CCOc1ccc(C(=O)C(F)(F)F)c(OCC)c1.
What is the InChIKey of 1-(2,4-diethoxyphenyl)-2,2,2-trifluoroethanone?
The InChIKey is AQEVQRSJNBGIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O3/c1-3-17-8-5-6-9(10(7-8)18-4-2)11(16)12(13,14)15/h5-7H,3-4H2,1-2H3.
What are the key properties of 1-(2,4-diethoxyphenyl)-2,2,2-trifluoroethanone?
1-(2,4-diethoxyphenyl)-2,2,2-trifluoroethanone has a molecular weight of 262.23 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-diethoxyphenyl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 83952962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).