[1-(2-chloro-3-fluorophenyl)-2-methyl-1-oxopropan-2-yl] acetate

C12H12ClFO3 — CID 146009843

IUPAC[1-(2-chloro-3-fluorophenyl)-2-methyl-1-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(=O)c1cccc(F)c1Cl
InChIInChI=1S/C12H12ClFO3/c1-7(15)17-12(2,3)11(16)8-5-4-6-9(14)10(8)13/h4-6H,1-3H3
InChIKeyOTBCAWVCAMHMJB-UHFFFAOYSA-N
MW258.68 g/mol
LogP3.00
Rot. Bonds3

About [1-(2-chloro-3-fluorophenyl)-2-methyl-1-oxopropan-2-yl] acetate

[1-(2-chloro-3-fluorophenyl)-2-methyl-1-oxopropan-2-yl] acetate (PubChem CID 146009843) has the molecular formula C12H12ClFO3 and a molecular weight of 258.68 g/mol. Its IUPAC name is [1-(2-chloro-3-fluorophenyl)-2-methyl-1-oxopropan-2-yl] acetate.

Molecular Properties

Compound Name[1-(2-chloro-3-fluorophenyl)-2-methyl-1-oxopropan-2-yl] acetate
PubChem CID146009843
Molecular FormulaC12H12ClFO3
Molecular Weight258.68 g/mol
Exact Mass258.05
IUPAC Name[1-(2-chloro-3-fluorophenyl)-2-methyl-1-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(=O)c1cccc(F)c1Cl
InChIInChI=1S/C12H12ClFO3/c1-7(15)17-12(2,3)11(16)8-5-4-6-9(14)10(8)13/h4-6H,1-3H3
InChIKeyOTBCAWVCAMHMJB-UHFFFAOYSA-N
XLogP3.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.68
LogP ≤ 53.00
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-[3-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-oxopropan-2-yl] acetate
CID 146009028
methyl 2-(2-acetyloxy-2-methylpropanoyl)benzoate
CID 146010999
[2-(2-acetyloxy-2-methylpropanoyl)phenyl] acetate
CID 146010575
(R)-N-[1-(2-chloro-3-fluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 86732268
1-(2-chloro-3-fluorophenyl)-3-methylbut-2-en-1-one
CID 115780660
2-chloro-N-(2-cyanopropan-2-yl)-3-fluorobenzamide
CID 79035909
2-chloro-3-fluoro-N,N-dimethylbenzamide
CID 57234037
[2-methyl-1-oxo-1-(3,4,5-trifluorophenyl)propan-2-yl] acetate
CID 146008063
methyl 3-[(2-chloro-3-fluorobenzoyl)amino]-2,2-dimethylpropanoate
CID 71921089
acetyl 2,3-difluorobenzoate
CID 150014142
tert-butyl formate;2-chloro-1,3-difluorobenzene
CID 174571808

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-3-fluorophenyl)-2-methyl-1-oxopropan-2-yl] acetate?
The IUPAC name of [1-(2-chloro-3-fluorophenyl)-2-methyl-1-oxopropan-2-yl] acetate (CID 146009843) is [1-(2-chloro-3-fluorophenyl)-2-methyl-1-oxopropan-2-yl] acetate.
What is the SMILES notation for [1-(2-chloro-3-fluorophenyl)-2-methyl-1-oxopropan-2-yl] acetate?
The canonical SMILES for [1-(2-chloro-3-fluorophenyl)-2-methyl-1-oxopropan-2-yl] acetate is CC(=O)OC(C)(C)C(=O)c1cccc(F)c1Cl.
What is the InChIKey of [1-(2-chloro-3-fluorophenyl)-2-methyl-1-oxopropan-2-yl] acetate?
The InChIKey is OTBCAWVCAMHMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFO3/c1-7(15)17-12(2,3)11(16)8-5-4-6-9(14)10(8)13/h4-6H,1-3H3.
What are the key properties of [1-(2-chloro-3-fluorophenyl)-2-methyl-1-oxopropan-2-yl] acetate?
[1-(2-chloro-3-fluorophenyl)-2-methyl-1-oxopropan-2-yl] acetate has a molecular weight of 258.68 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-3-fluorophenyl)-2-methyl-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 146009843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).