[1-[3-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-oxopropan-2-yl] acetate

C13H12F4O3 — CID 146009028

IUPAC[1-[3-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(=O)c1cccc(F)c1C(F)(F)F
InChIInChI=1S/C13H12F4O3/c1-7(18)20-12(2,3)11(19)8-5-4-6-9(14)10(8)13(15,16)17/h4-6H,1-3H3
InChIKeyQWYWLPWIABLDDF-UHFFFAOYSA-N
MW292.23 g/mol
LogP3.37
Rot. Bonds3

About [1-[3-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-oxopropan-2-yl] acetate

[1-[3-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-oxopropan-2-yl] acetate (PubChem CID 146009028) has the molecular formula C13H12F4O3 and a molecular weight of 292.23 g/mol. Its IUPAC name is [1-[3-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-oxopropan-2-yl] acetate.

Molecular Properties

Compound Name[1-[3-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-oxopropan-2-yl] acetate
PubChem CID146009028
Molecular FormulaC13H12F4O3
Molecular Weight292.23 g/mol
Exact Mass292.07
IUPAC Name[1-[3-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(=O)c1cccc(F)c1C(F)(F)F
InChIInChI=1S/C13H12F4O3/c1-7(18)20-12(2,3)11(19)8-5-4-6-9(14)10(8)13(15,16)17/h4-6H,1-3H3
InChIKeyQWYWLPWIABLDDF-UHFFFAOYSA-N
XLogP3.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.23
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(2,3-difluorophenyl)-2-methyl-1-oxopropan-2-yl] acetate
CID 146010050
[1-(2-chloro-3-fluorophenyl)-2-methyl-1-oxopropan-2-yl] acetate
CID 146009843
2,2,2-trichloro-1-[3-fluoro-2-(trifluoromethyl)phenyl]ethanone
CID 146009003
[2-[3-fluoro-2-(trifluoromethyl)phenyl]-2-oxoethyl] acetate
CID 146009007
2,2,3,3,4,4,5,5,5-nonafluoro-1-[3-fluoro-2-(trifluoromethyl)phenyl]pentan-1-one
CID 146009000
3-fluoro-2-(trifluoromethyl)benzamide
CID 2774778
methyl 2-(2-acetyloxy-2-methylpropanoyl)benzoate
CID 146010999
[2-(2-acetyloxy-2-methylpropanoyl)phenyl] acetate
CID 146010575
3-fluoro-N-methyl-2-(trifluoromethyl)benzohydrazide
CID 178112374
2-ethyl-1-[3-fluoro-2-(trifluoromethyl)phenyl]butan-1-one
CID 146009023
2-dimethoxyphosphoryl-1-[3-fluoro-2-(trifluoromethyl)phenyl]ethanone
CID 86609913
acetyl 2,3-difluorobenzoate
CID 150014142

Frequently Asked Questions

What is the IUPAC name of [1-[3-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-oxopropan-2-yl] acetate?
The IUPAC name of [1-[3-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-oxopropan-2-yl] acetate (CID 146009028) is [1-[3-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-oxopropan-2-yl] acetate.
What is the SMILES notation for [1-[3-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-oxopropan-2-yl] acetate?
The canonical SMILES for [1-[3-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-oxopropan-2-yl] acetate is CC(=O)OC(C)(C)C(=O)c1cccc(F)c1C(F)(F)F.
What is the InChIKey of [1-[3-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-oxopropan-2-yl] acetate?
The InChIKey is QWYWLPWIABLDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F4O3/c1-7(18)20-12(2,3)11(19)8-5-4-6-9(14)10(8)13(15,16)17/h4-6H,1-3H3.
What are the key properties of [1-[3-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-oxopropan-2-yl] acetate?
[1-[3-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-oxopropan-2-yl] acetate has a molecular weight of 292.23 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 146009028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).