[2-methyl-1-oxo-1-(3,4,5-trifluorophenyl)propan-2-yl] acetate

C12H11F3O3 — CID 146008063

IUPAC[2-methyl-1-oxo-1-(3,4,5-trifluorophenyl)propan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H11F3O3/c1-6(16)18-12(2,3)11(17)7-4-8(13)10(15)9(14)5-7/h4-5H,1-3H3
InChIKeyUWXHDLNPTRQGGZ-UHFFFAOYSA-N
MW260.21 g/mol
LogP2.63
Rot. Bonds3

About [2-methyl-1-oxo-1-(3,4,5-trifluorophenyl)propan-2-yl] acetate

[2-methyl-1-oxo-1-(3,4,5-trifluorophenyl)propan-2-yl] acetate (PubChem CID 146008063) has the molecular formula C12H11F3O3 and a molecular weight of 260.21 g/mol. Its IUPAC name is [2-methyl-1-oxo-1-(3,4,5-trifluorophenyl)propan-2-yl] acetate.

Molecular Properties

Compound Name[2-methyl-1-oxo-1-(3,4,5-trifluorophenyl)propan-2-yl] acetate
PubChem CID146008063
Molecular FormulaC12H11F3O3
Molecular Weight260.21 g/mol
Exact Mass260.07
IUPAC Name[2-methyl-1-oxo-1-(3,4,5-trifluorophenyl)propan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H11F3O3/c1-6(16)18-12(2,3)11(17)7-4-8(13)10(15)9(14)5-7/h4-5H,1-3H3
InChIKeyUWXHDLNPTRQGGZ-UHFFFAOYSA-N
XLogP2.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[1-(3-fluoro-5-methylphenyl)-2-methyl-1-oxopropan-2-yl] acetate
CID 146006925
[1-(4-bromo-3-fluorophenyl)-2-methyl-1-oxopropan-2-yl] acetate
CID 146010846
[1-(2,3-difluorophenyl)-2-methyl-1-oxopropan-2-yl] acetate
CID 146010050
[1-(4-chloro-3-methylphenyl)-2-methyl-1-oxopropan-2-yl] acetate
CID 146005911
[1-(2-chloro-3-fluorophenyl)-2-methyl-1-oxopropan-2-yl] acetate
CID 146009843
[1-(4-cyanophenyl)-2-methyl-1-oxopropan-2-yl] acetate
CID 146010010
[1-[3-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-oxopropan-2-yl] acetate
CID 146009028
1-(3,4-difluorophenyl)-2-methoxy-2-methylpropan-1-one
CID 79197155
2-methyl-2-(3,4,5-trifluorophenoxy)propanamide
CID 142807668
4-acetyloxy-3,5-difluorobenzoic acid
CID 139998591
3,4,5-trifluoro-N-propan-2-ylbenzamide
CID 63187718
methane;3,4,5-trifluoro-N-methylbenzamide
CID 162072247

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-oxo-1-(3,4,5-trifluorophenyl)propan-2-yl] acetate?
The IUPAC name of [2-methyl-1-oxo-1-(3,4,5-trifluorophenyl)propan-2-yl] acetate (CID 146008063) is [2-methyl-1-oxo-1-(3,4,5-trifluorophenyl)propan-2-yl] acetate.
What is the SMILES notation for [2-methyl-1-oxo-1-(3,4,5-trifluorophenyl)propan-2-yl] acetate?
The canonical SMILES for [2-methyl-1-oxo-1-(3,4,5-trifluorophenyl)propan-2-yl] acetate is CC(=O)OC(C)(C)C(=O)c1cc(F)c(F)c(F)c1.
What is the InChIKey of [2-methyl-1-oxo-1-(3,4,5-trifluorophenyl)propan-2-yl] acetate?
The InChIKey is UWXHDLNPTRQGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O3/c1-6(16)18-12(2,3)11(17)7-4-8(13)10(15)9(14)5-7/h4-5H,1-3H3.
What are the key properties of [2-methyl-1-oxo-1-(3,4,5-trifluorophenyl)propan-2-yl] acetate?
[2-methyl-1-oxo-1-(3,4,5-trifluorophenyl)propan-2-yl] acetate has a molecular weight of 260.21 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-oxo-1-(3,4,5-trifluorophenyl)propan-2-yl] acetate is sourced from PubChem (CID 146008063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).