1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethanone

C10H9F3O3 — CID 2758493

IUPAC1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethanone
SMILESCOc1ccc(C(=O)C(F)(F)F)cc1OC
InChIInChI=1S/C10H9F3O3/c1-15-7-4-3-6(5-8(7)16-2)9(14)10(11,12)13/h3-5H,1-2H3
InChIKeyYFISYXOGMSGFRE-UHFFFAOYSA-N
MW234.17 g/mol
LogP2.45
Rot. Bonds3

About 1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethanone

1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethanone (PubChem CID 2758493) has the molecular formula C10H9F3O3 and a molecular weight of 234.17 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethanone
PubChem CID2758493
Molecular FormulaC10H9F3O3
Molecular Weight234.17 g/mol
Exact Mass234.05
IUPAC Name1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethanone
SMILESCOc1ccc(C(=O)C(F)(F)F)cc1OC
InChIInChI=1S/C10H9F3O3/c1-15-7-4-3-6(5-8(7)16-2)9(14)10(11,12)13/h3-5H,1-2H3
InChIKeyYFISYXOGMSGFRE-UHFFFAOYSA-N
XLogP2.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.17
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethanone 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

2,2,2-trifluoro-1-(4-methoxy-3-phenylmethoxyphenyl)ethanone
CID 83951245
2,2,2-trifluoro-1-(4-hydroxy-3,5-dimethoxyphenyl)ethanone
CID 83950774
3,4-dimethoxybenzoic acid;methanol
CID 144580050
3-amino-1-(3,4-dimethoxyphenyl)-2,2,3-trimethylbutan-1-one
CID 116573635
2,2,2-trifluoro-1-(6-methoxynaphthalen-2-yl)ethanone
CID 24726833
1,2-dimethoxy-4-[(E)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene
CID 139121873
4-methoxy-3-(2,2,2-trifluoroethoxy)benzoic acid
CID 22707049
1-(3-ethoxy-4-fluorophenyl)-2,2,2-trifluoroethanone
CID 91656438
2-(3,4-dimethoxyphenyl)-2-oxoacetyl chloride
CID 141177100
1-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
CID 26422
1-(4-butoxy-3-methylphenyl)-2,2,2-trifluoroethanone
CID 91656292
2,2,2-trifluoro-1-[3-methyl-4-(2-methylpropoxy)phenyl]ethanone
CID 91656792

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethanone (CID 2758493) is 1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethanone is COc1ccc(C(=O)C(F)(F)F)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethanone?
The InChIKey is YFISYXOGMSGFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O3/c1-15-7-4-3-6(5-8(7)16-2)9(14)10(11,12)13/h3-5H,1-2H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethanone?
1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethanone has a molecular weight of 234.17 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 2758493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).