2-(2,2,2-trifluoroethoxy)-1-(2,3,4-trimethoxyphenyl)ethanone

C13H15F3O5 — CID 103206613

IUPAC2-(2,2,2-trifluoroethoxy)-1-(2,3,4-trimethoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)COCC(F)(F)F)c(OC)c1OC
InChIInChI=1S/C13H15F3O5/c1-18-10-5-4-8(11(19-2)12(10)20-3)9(17)6-21-7-13(14,15)16/h4-5H,6-7H2,1-3H3
InChIKeyLSKDCTQVWZURKH-UHFFFAOYSA-N
MW308.25 g/mol
LogP2.47
Rot. Bonds7

About 2-(2,2,2-trifluoroethoxy)-1-(2,3,4-trimethoxyphenyl)ethanone

2-(2,2,2-trifluoroethoxy)-1-(2,3,4-trimethoxyphenyl)ethanone (PubChem CID 103206613) has the molecular formula C13H15F3O5 and a molecular weight of 308.25 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethoxy)-1-(2,3,4-trimethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethoxy)-1-(2,3,4-trimethoxyphenyl)ethanone
PubChem CID103206613
Molecular FormulaC13H15F3O5
Molecular Weight308.25 g/mol
Exact Mass308.09
IUPAC Name2-(2,2,2-trifluoroethoxy)-1-(2,3,4-trimethoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)COCC(F)(F)F)c(OC)c1OC
InChIInChI=1S/C13H15F3O5/c1-18-10-5-4-8(11(19-2)12(10)20-3)9(17)6-21-7-13(14,15)16/h4-5H,6-7H2,1-3H3
InChIKeyLSKDCTQVWZURKH-UHFFFAOYSA-N
XLogP2.47
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.25
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-bromo-2,4-dimethoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 103206851
3,3,3-trifluoro-1-(2,3,4-trimethoxyphenyl)propan-1-one
CID 43588937
1-(5-fluoro-2-methoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 43799433
2-[2-oxo-2-(2,3,4-trimethoxyphenyl)ethoxy]acetic acid
CID 61327591
1-(3-bromo-2,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103206850
1-(4-methoxy-1H-indol-3-yl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 103206823
1-(4-chloronaphthalen-1-yl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 103206734
1-(2,4-dimethylphenyl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 43799480
2-[2-(4-methoxynaphthalen-1-yl)-2-oxoethoxy]acetic acid
CID 61328364
2-phenyl-1-(2,3,4-trimethoxyphenyl)ethanone
CID 14284964
1-(2-methoxy-3,4-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103433078
1-(2-chloro-5-fluorophenyl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 103214452

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethoxy)-1-(2,3,4-trimethoxyphenyl)ethanone?
The IUPAC name of 2-(2,2,2-trifluoroethoxy)-1-(2,3,4-trimethoxyphenyl)ethanone (CID 103206613) is 2-(2,2,2-trifluoroethoxy)-1-(2,3,4-trimethoxyphenyl)ethanone.
What is the SMILES notation for 2-(2,2,2-trifluoroethoxy)-1-(2,3,4-trimethoxyphenyl)ethanone?
The canonical SMILES for 2-(2,2,2-trifluoroethoxy)-1-(2,3,4-trimethoxyphenyl)ethanone is COc1ccc(C(=O)COCC(F)(F)F)c(OC)c1OC.
What is the InChIKey of 2-(2,2,2-trifluoroethoxy)-1-(2,3,4-trimethoxyphenyl)ethanone?
The InChIKey is LSKDCTQVWZURKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O5/c1-18-10-5-4-8(11(19-2)12(10)20-3)9(17)6-21-7-13(14,15)16/h4-5H,6-7H2,1-3H3.
What are the key properties of 2-(2,2,2-trifluoroethoxy)-1-(2,3,4-trimethoxyphenyl)ethanone?
2-(2,2,2-trifluoroethoxy)-1-(2,3,4-trimethoxyphenyl)ethanone has a molecular weight of 308.25 g/mol, XLogP of 2.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethoxy)-1-(2,3,4-trimethoxyphenyl)ethanone is sourced from PubChem (CID 103206613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).