1-[3-(2-fluoropropan-2-yl)-4,5-dimethoxyphenyl]ethanone

C13H17FO3 — CID 117353223

IUPAC1-[3-(2-fluoropropan-2-yl)-4,5-dimethoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)cc(C(C)(C)F)c1OC
InChIInChI=1S/C13H17FO3/c1-8(15)9-6-10(13(2,3)14)12(17-5)11(7-9)16-4/h6-7H,1-5H3
InChIKeyDUAMEQXBBVJSGA-UHFFFAOYSA-N
MW240.27 g/mol
LogP3.11
Rot. Bonds4

About 1-[3-(2-fluoropropan-2-yl)-4,5-dimethoxyphenyl]ethanone

1-[3-(2-fluoropropan-2-yl)-4,5-dimethoxyphenyl]ethanone (PubChem CID 117353223) has the molecular formula C13H17FO3 and a molecular weight of 240.27 g/mol. Its IUPAC name is 1-[3-(2-fluoropropan-2-yl)-4,5-dimethoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-(2-fluoropropan-2-yl)-4,5-dimethoxyphenyl]ethanone
PubChem CID117353223
Molecular FormulaC13H17FO3
Molecular Weight240.27 g/mol
Exact Mass240.12
IUPAC Name1-[3-(2-fluoropropan-2-yl)-4,5-dimethoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)cc(C(C)(C)F)c1OC
InChIInChI=1S/C13H17FO3/c1-8(15)9-6-10(13(2,3)14)12(17-5)11(7-9)16-4/h6-7H,1-5H3
InChIKeyDUAMEQXBBVJSGA-UHFFFAOYSA-N
XLogP3.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[3-(2-fluoropropan-2-yl)-4,5-dimethoxyphenyl]ethanone 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

1-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxyphenyl]ethanone
CID 22025593
1-[4-methoxy-3-methyl-5-(trifluoromethyl)phenyl]ethanone
CID 170996803
[3-(2-fluoropropan-2-yl)-4,5-dimethoxyphenyl]methanol
CID 84691885
methyl 3-(2-hydroxypropan-2-yl)-4,5-dimethoxybenzoate
CID 117388803
ethyl 2-[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-2-oxoacetate
CID 117486921
[3-(5-acetyl-3-tert-butyl-2-methoxyphenoxy)-2,2-dimethylpropyl] acetate
CID 66941539
1-(3,5-dimethoxy-4-methylphenyl)ethanone
CID 20697318
1-[3,4-dimethoxy-5-(methoxymethyl)phenyl]ethanone
CID 117321933
1-[3-iodo-5-methoxy-4-(trifluoromethyl)phenyl]ethanone
CID 131309524
1-(3,5-difluoro-4-methoxyphenyl)ethanone
CID 2736983
(2E)-2-hydroxyimino-1-(3,4,5-trimethoxyphenyl)ethanone;1-(3,4,5-trimethoxyphenyl)ethanone
CID 172943589
(3,4,5-trimethoxybenzoyl)sulfonyl-(3,4,5-trimethoxyphenyl)methanone
CID 88824717

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-fluoropropan-2-yl)-4,5-dimethoxyphenyl]ethanone?
The IUPAC name of 1-[3-(2-fluoropropan-2-yl)-4,5-dimethoxyphenyl]ethanone (CID 117353223) is 1-[3-(2-fluoropropan-2-yl)-4,5-dimethoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-(2-fluoropropan-2-yl)-4,5-dimethoxyphenyl]ethanone?
The canonical SMILES for 1-[3-(2-fluoropropan-2-yl)-4,5-dimethoxyphenyl]ethanone is COc1cc(C(C)=O)cc(C(C)(C)F)c1OC.
What is the InChIKey of 1-[3-(2-fluoropropan-2-yl)-4,5-dimethoxyphenyl]ethanone?
The InChIKey is DUAMEQXBBVJSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO3/c1-8(15)9-6-10(13(2,3)14)12(17-5)11(7-9)16-4/h6-7H,1-5H3.
What are the key properties of 1-[3-(2-fluoropropan-2-yl)-4,5-dimethoxyphenyl]ethanone?
1-[3-(2-fluoropropan-2-yl)-4,5-dimethoxyphenyl]ethanone has a molecular weight of 240.27 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-fluoropropan-2-yl)-4,5-dimethoxyphenyl]ethanone is sourced from PubChem (CID 117353223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).