[1-(4-bromo-3-fluorophenyl)-2-methyl-1-oxopropan-2-yl] acetate

C12H12BrFO3 — CID 146010846

IUPAC[1-(4-bromo-3-fluorophenyl)-2-methyl-1-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C12H12BrFO3/c1-7(15)17-12(2,3)11(16)8-4-5-9(13)10(14)6-8/h4-6H,1-3H3
InChIKeyKEPKLOOEJILMNC-UHFFFAOYSA-N
MW303.13 g/mol
LogP3.11
Rot. Bonds3

About [1-(4-bromo-3-fluorophenyl)-2-methyl-1-oxopropan-2-yl] acetate

[1-(4-bromo-3-fluorophenyl)-2-methyl-1-oxopropan-2-yl] acetate (PubChem CID 146010846) has the molecular formula C12H12BrFO3 and a molecular weight of 303.13 g/mol. Its IUPAC name is [1-(4-bromo-3-fluorophenyl)-2-methyl-1-oxopropan-2-yl] acetate.

Molecular Properties

Compound Name[1-(4-bromo-3-fluorophenyl)-2-methyl-1-oxopropan-2-yl] acetate
PubChem CID146010846
Molecular FormulaC12H12BrFO3
Molecular Weight303.13 g/mol
Exact Mass302.00
IUPAC Name[1-(4-bromo-3-fluorophenyl)-2-methyl-1-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C12H12BrFO3/c1-7(15)17-12(2,3)11(16)8-4-5-9(13)10(14)6-8/h4-6H,1-3H3
InChIKeyKEPKLOOEJILMNC-UHFFFAOYSA-N
XLogP3.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.13
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(4-bromo-3-fluorophenyl)-2-methyl-1-oxopropan-2-yl] acetate?
The IUPAC name of [1-(4-bromo-3-fluorophenyl)-2-methyl-1-oxopropan-2-yl] acetate (CID 146010846) is [1-(4-bromo-3-fluorophenyl)-2-methyl-1-oxopropan-2-yl] acetate.
What is the SMILES notation for [1-(4-bromo-3-fluorophenyl)-2-methyl-1-oxopropan-2-yl] acetate?
The canonical SMILES for [1-(4-bromo-3-fluorophenyl)-2-methyl-1-oxopropan-2-yl] acetate is CC(=O)OC(C)(C)C(=O)c1ccc(Br)c(F)c1.
What is the InChIKey of [1-(4-bromo-3-fluorophenyl)-2-methyl-1-oxopropan-2-yl] acetate?
The InChIKey is KEPKLOOEJILMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFO3/c1-7(15)17-12(2,3)11(16)8-4-5-9(13)10(14)6-8/h4-6H,1-3H3.
What are the key properties of [1-(4-bromo-3-fluorophenyl)-2-methyl-1-oxopropan-2-yl] acetate?
[1-(4-bromo-3-fluorophenyl)-2-methyl-1-oxopropan-2-yl] acetate has a molecular weight of 303.13 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromo-3-fluorophenyl)-2-methyl-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 146010846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).