1-methoxy-3-[5-methyl-2-(2,2,2-trifluoroacetyl)phenoxy]propan-2-one

C13H13F3O4 — CID 118459252

IUPAC1-methoxy-3-[5-methyl-2-(2,2,2-trifluoroacetyl)phenoxy]propan-2-one
SMILESCOCC(=O)COc1cc(C)ccc1C(=O)C(F)(F)F
InChIInChI=1S/C13H13F3O4/c1-8-3-4-10(12(18)13(14,15)16)11(5-8)20-7-9(17)6-19-2/h3-5H,6-7H2,1-2H3
InChIKeyDGDGPGZLHKLTCA-UHFFFAOYSA-N
MW290.24 g/mol
LogP2.33
Rot. Bonds6

About 1-methoxy-3-[5-methyl-2-(2,2,2-trifluoroacetyl)phenoxy]propan-2-one

1-methoxy-3-[5-methyl-2-(2,2,2-trifluoroacetyl)phenoxy]propan-2-one (PubChem CID 118459252) has the molecular formula C13H13F3O4 and a molecular weight of 290.24 g/mol. Its IUPAC name is 1-methoxy-3-[5-methyl-2-(2,2,2-trifluoroacetyl)phenoxy]propan-2-one.

Molecular Properties

Compound Name1-methoxy-3-[5-methyl-2-(2,2,2-trifluoroacetyl)phenoxy]propan-2-one
PubChem CID118459252
Molecular FormulaC13H13F3O4
Molecular Weight290.24 g/mol
Exact Mass290.08
IUPAC Name1-methoxy-3-[5-methyl-2-(2,2,2-trifluoroacetyl)phenoxy]propan-2-one
SMILESCOCC(=O)COc1cc(C)ccc1C(=O)C(F)(F)F
InChIInChI=1S/C13H13F3O4/c1-8-3-4-10(12(18)13(14,15)16)11(5-8)20-7-9(17)6-19-2/h3-5H,6-7H2,1-2H3
InChIKeyDGDGPGZLHKLTCA-UHFFFAOYSA-N
XLogP2.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-methoxy-3-[5-methyl-2-(2,2,2-trifluoroacetyl)phenoxy]propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 6-methyl-3-(trifluoromethyl)-1-benzofuran-2-carboxylate;1-methoxy-3-[5-methyl-2-(2,2,2-trifluoroacetyl)phenoxy]propan-2-one
CID 160565449
1-methoxy-3-[2-(trifluoromethyl)phenoxy]propan-2-one
CID 107507935
1-(2,4-diethoxyphenyl)-2,2,2-trifluoroethanone
CID 83952962
2-(2-methoxycarbonyl-5-methylphenoxy)acetic acid
CID 99976230
2-[2-(3-methoxypropylamino)-2-oxoethoxy]-4-methylbenzoic acid
CID 45293171
methyl 2-(2-amino-2-oxoethoxy)-4-methylbenzoate
CID 145310758
2-(2-acetyl-5-methylphenoxy)-N-(2,2,2-trifluoroethyl)acetamide
CID 60701199
2-(2-acetyl-5-methylphenoxy)-N-(2-methoxyethyl)acetamide
CID 60701029
2,2,2-trifluoro-1-(2-fluoro-5-methylphenyl)ethanone
CID 62961335
1-(3,5-dimethylphenoxy)-3-methoxypropan-2-one
CID 107507960
N'-[2-(2,5-dimethylphenoxy)acetyl]-2-methoxyacetohydrazide
CID 47102429
1-[4,5-difluoro-2-(methoxymethoxy)phenyl]-2,2,2-trifluoroethanone
CID 164895048

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-[5-methyl-2-(2,2,2-trifluoroacetyl)phenoxy]propan-2-one?
The IUPAC name of 1-methoxy-3-[5-methyl-2-(2,2,2-trifluoroacetyl)phenoxy]propan-2-one (CID 118459252) is 1-methoxy-3-[5-methyl-2-(2,2,2-trifluoroacetyl)phenoxy]propan-2-one.
What is the SMILES notation for 1-methoxy-3-[5-methyl-2-(2,2,2-trifluoroacetyl)phenoxy]propan-2-one?
The canonical SMILES for 1-methoxy-3-[5-methyl-2-(2,2,2-trifluoroacetyl)phenoxy]propan-2-one is COCC(=O)COc1cc(C)ccc1C(=O)C(F)(F)F.
What is the InChIKey of 1-methoxy-3-[5-methyl-2-(2,2,2-trifluoroacetyl)phenoxy]propan-2-one?
The InChIKey is DGDGPGZLHKLTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O4/c1-8-3-4-10(12(18)13(14,15)16)11(5-8)20-7-9(17)6-19-2/h3-5H,6-7H2,1-2H3.
What are the key properties of 1-methoxy-3-[5-methyl-2-(2,2,2-trifluoroacetyl)phenoxy]propan-2-one?
1-methoxy-3-[5-methyl-2-(2,2,2-trifluoroacetyl)phenoxy]propan-2-one has a molecular weight of 290.24 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-[5-methyl-2-(2,2,2-trifluoroacetyl)phenoxy]propan-2-one is sourced from PubChem (CID 118459252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).