1-(4-fluoro-3-methylphenyl)-3-methoxy-3-methylbutan-1-one

C13H17FO2 — CID 103023187

IUPAC1-(4-fluoro-3-methylphenyl)-3-methoxy-3-methylbutan-1-one
SMILESCOC(C)(C)CC(=O)c1ccc(F)c(C)c1
InChIInChI=1S/C13H17FO2/c1-9-7-10(5-6-11(9)14)12(15)8-13(2,3)16-4/h5-7H,8H2,1-4H3
InChIKeySKBCXIBZQGWCOF-UHFFFAOYSA-N
MW224.28 g/mol
LogP3.13
Rot. Bonds4

About 1-(4-fluoro-3-methylphenyl)-3-methoxy-3-methylbutan-1-one

1-(4-fluoro-3-methylphenyl)-3-methoxy-3-methylbutan-1-one (PubChem CID 103023187) has the molecular formula C13H17FO2 and a molecular weight of 224.28 g/mol. Its IUPAC name is 1-(4-fluoro-3-methylphenyl)-3-methoxy-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(4-fluoro-3-methylphenyl)-3-methoxy-3-methylbutan-1-one
PubChem CID103023187
Molecular FormulaC13H17FO2
Molecular Weight224.28 g/mol
Exact Mass224.12
IUPAC Name1-(4-fluoro-3-methylphenyl)-3-methoxy-3-methylbutan-1-one
SMILESCOC(C)(C)CC(=O)c1ccc(F)c(C)c1
InChIInChI=1S/C13H17FO2/c1-9-7-10(5-6-11(9)14)12(15)8-13(2,3)16-4/h5-7H,8H2,1-4H3
InChIKeySKBCXIBZQGWCOF-UHFFFAOYSA-N
XLogP3.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-(4-fluoro-3-methylphenyl)-3,3-dimethyl-5-oxopentanoic acid
CID 79736291
1-(4-chloro-2-fluorophenyl)-3-methoxy-3-methylbutan-1-one
CID 103023430
1-(4-fluoro-3-methylphenyl)-2-(methylamino)ethanone
CID 82075088
1-(2-fluoro-4,6-dimethylphenyl)-3-methoxy-3-methylbutan-1-one
CID 106883351
1-(4-fluoro-3-methylphenyl)pentan-1-one
CID 62619864
1-(4-fluoro-3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 55096171
2-(3,5-dimethylphenyl)-1-(4-fluoro-3-methylphenyl)ethanone
CID 63409718
4-methoxy-1-(4-methoxy-3-methylphenyl)-4-methylpentan-1-one
CID 103035398
1-(aziridin-1-yl)-4-(4-fluoro-3-methylphenyl)butane-1,4-dione
CID 82116552
1-(4-fluoro-3-methylphenyl)octan-1-one
CID 55186778
2-(4-ethylphenyl)-1-(4-fluoro-3-methylphenyl)ethanone
CID 63409758
1-(4-fluoro-3-methylphenyl)pent-4-yn-1-one
CID 63656708

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3-methylphenyl)-3-methoxy-3-methylbutan-1-one?
The IUPAC name of 1-(4-fluoro-3-methylphenyl)-3-methoxy-3-methylbutan-1-one (CID 103023187) is 1-(4-fluoro-3-methylphenyl)-3-methoxy-3-methylbutan-1-one.
What is the SMILES notation for 1-(4-fluoro-3-methylphenyl)-3-methoxy-3-methylbutan-1-one?
The canonical SMILES for 1-(4-fluoro-3-methylphenyl)-3-methoxy-3-methylbutan-1-one is COC(C)(C)CC(=O)c1ccc(F)c(C)c1.
What is the InChIKey of 1-(4-fluoro-3-methylphenyl)-3-methoxy-3-methylbutan-1-one?
The InChIKey is SKBCXIBZQGWCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO2/c1-9-7-10(5-6-11(9)14)12(15)8-13(2,3)16-4/h5-7H,8H2,1-4H3.
What are the key properties of 1-(4-fluoro-3-methylphenyl)-3-methoxy-3-methylbutan-1-one?
1-(4-fluoro-3-methylphenyl)-3-methoxy-3-methylbutan-1-one has a molecular weight of 224.28 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-methylphenyl)-3-methoxy-3-methylbutan-1-one is sourced from PubChem (CID 103023187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).