[1-(3-fluoro-5-methylphenyl)-2-methyl-1-oxopropan-2-yl] acetate

C13H15FO3 — CID 146006925

IUPAC[1-(3-fluoro-5-methylphenyl)-2-methyl-1-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(=O)c1cc(C)cc(F)c1
InChIInChI=1S/C13H15FO3/c1-8-5-10(7-11(14)6-8)12(16)13(3,4)17-9(2)15/h5-7H,1-4H3
InChIKeyZLGKRBYOTSVDGG-UHFFFAOYSA-N
MW238.26 g/mol
LogP2.66
Rot. Bonds3

About [1-(3-fluoro-5-methylphenyl)-2-methyl-1-oxopropan-2-yl] acetate

[1-(3-fluoro-5-methylphenyl)-2-methyl-1-oxopropan-2-yl] acetate (PubChem CID 146006925) has the molecular formula C13H15FO3 and a molecular weight of 238.26 g/mol. Its IUPAC name is [1-(3-fluoro-5-methylphenyl)-2-methyl-1-oxopropan-2-yl] acetate.

Molecular Properties

Compound Name[1-(3-fluoro-5-methylphenyl)-2-methyl-1-oxopropan-2-yl] acetate
PubChem CID146006925
Molecular FormulaC13H15FO3
Molecular Weight238.26 g/mol
Exact Mass238.10
IUPAC Name[1-(3-fluoro-5-methylphenyl)-2-methyl-1-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(=O)c1cc(C)cc(F)c1
InChIInChI=1S/C13H15FO3/c1-8-5-10(7-11(14)6-8)12(16)13(3,4)17-9(2)15/h5-7H,1-4H3
InChIKeyZLGKRBYOTSVDGG-UHFFFAOYSA-N
XLogP2.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-methyl-1-oxo-1-(3,4,5-trifluorophenyl)propan-2-yl] acetate
CID 146008063
[1-(4-methoxy-3,5-dimethylphenyl)-2-methyl-1-oxopropan-2-yl] acetate
CID 146006439
[1-(4-bromo-3-fluorophenyl)-2-methyl-1-oxopropan-2-yl] acetate
CID 146010846
2-(azepan-1-yl)-1-(3-fluoro-5-methylphenyl)-2-methylpropan-1-one
CID 79704809
[1-(4-chloro-3-methylphenyl)-2-methyl-1-oxopropan-2-yl] acetate
CID 146005911
1-(3,5-dimethylphenyl)-2,2,2-trifluoroethanone
CID 2758667
2-(4-aminophenyl)-1-(3-fluoro-5-methylphenyl)-2-methylpropan-1-one
CID 116598705
2-chloro-1-(3-fluoro-5-methylphenyl)ethanone
CID 91636154
1-(3-fluoro-5-methylphenyl)-4-methoxy-4-methylpentan-1-one
CID 103024524
tert-butyl (2R)-2-[(3-fluoro-5-methylbenzoyl)amino]propanoate
CID 103774608
1-(3,5-difluorophenyl)-2,2-difluoro-2-methylsulfanylethanone
CID 59098512
[1-(4-cyanophenyl)-2-methyl-1-oxopropan-2-yl] acetate
CID 146010010

Frequently Asked Questions

What is the IUPAC name of [1-(3-fluoro-5-methylphenyl)-2-methyl-1-oxopropan-2-yl] acetate?
The IUPAC name of [1-(3-fluoro-5-methylphenyl)-2-methyl-1-oxopropan-2-yl] acetate (CID 146006925) is [1-(3-fluoro-5-methylphenyl)-2-methyl-1-oxopropan-2-yl] acetate.
What is the SMILES notation for [1-(3-fluoro-5-methylphenyl)-2-methyl-1-oxopropan-2-yl] acetate?
The canonical SMILES for [1-(3-fluoro-5-methylphenyl)-2-methyl-1-oxopropan-2-yl] acetate is CC(=O)OC(C)(C)C(=O)c1cc(C)cc(F)c1.
What is the InChIKey of [1-(3-fluoro-5-methylphenyl)-2-methyl-1-oxopropan-2-yl] acetate?
The InChIKey is ZLGKRBYOTSVDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO3/c1-8-5-10(7-11(14)6-8)12(16)13(3,4)17-9(2)15/h5-7H,1-4H3.
What are the key properties of [1-(3-fluoro-5-methylphenyl)-2-methyl-1-oxopropan-2-yl] acetate?
[1-(3-fluoro-5-methylphenyl)-2-methyl-1-oxopropan-2-yl] acetate has a molecular weight of 238.26 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-fluoro-5-methylphenyl)-2-methyl-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 146006925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).