ethyl 3-[3-(4-bromo-3-oxobutan-2-yl)-2-fluorophenyl]-2-methylpropanoate

C16H20BrFO3 — CID 167505692

IUPACethyl 3-[3-(4-bromo-3-oxobutan-2-yl)-2-fluorophenyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)Cc1cccc(C(C)C(=O)CBr)c1F
InChIInChI=1S/C16H20BrFO3/c1-4-21-16(20)10(2)8-12-6-5-7-13(15(12)18)11(3)14(19)9-17/h5-7,10-11H,4,8-9H2,1-3H3
InChIKeyOMCJIHRLWCYFFH-UHFFFAOYSA-N
MW359.24 g/mol
LogP3.63
Rot. Bonds7

About ethyl 3-[3-(4-bromo-3-oxobutan-2-yl)-2-fluorophenyl]-2-methylpropanoate

ethyl 3-[3-(4-bromo-3-oxobutan-2-yl)-2-fluorophenyl]-2-methylpropanoate (PubChem CID 167505692) has the molecular formula C16H20BrFO3 and a molecular weight of 359.24 g/mol. Its IUPAC name is ethyl 3-[3-(4-bromo-3-oxobutan-2-yl)-2-fluorophenyl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-[3-(4-bromo-3-oxobutan-2-yl)-2-fluorophenyl]-2-methylpropanoate
PubChem CID167505692
Molecular FormulaC16H20BrFO3
Molecular Weight359.24 g/mol
Exact Mass358.06
IUPAC Nameethyl 3-[3-(4-bromo-3-oxobutan-2-yl)-2-fluorophenyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)Cc1cccc(C(C)C(=O)CBr)c1F
InChIInChI=1S/C16H20BrFO3/c1-4-21-16(20)10(2)8-12-6-5-7-13(15(12)18)11(3)14(19)9-17/h5-7,10-11H,4,8-9H2,1-3H3
InChIKeyOMCJIHRLWCYFFH-UHFFFAOYSA-N
XLogP3.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.24
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(4-bromo-3-oxobutan-2-yl)-2-fluorophenyl]-2-methylpropanoate?
The IUPAC name of ethyl 3-[3-(4-bromo-3-oxobutan-2-yl)-2-fluorophenyl]-2-methylpropanoate (CID 167505692) is ethyl 3-[3-(4-bromo-3-oxobutan-2-yl)-2-fluorophenyl]-2-methylpropanoate.
What is the SMILES notation for ethyl 3-[3-(4-bromo-3-oxobutan-2-yl)-2-fluorophenyl]-2-methylpropanoate?
The canonical SMILES for ethyl 3-[3-(4-bromo-3-oxobutan-2-yl)-2-fluorophenyl]-2-methylpropanoate is CCOC(=O)C(C)Cc1cccc(C(C)C(=O)CBr)c1F.
What is the InChIKey of ethyl 3-[3-(4-bromo-3-oxobutan-2-yl)-2-fluorophenyl]-2-methylpropanoate?
The InChIKey is OMCJIHRLWCYFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrFO3/c1-4-21-16(20)10(2)8-12-6-5-7-13(15(12)18)11(3)14(19)9-17/h5-7,10-11H,4,8-9H2,1-3H3.
What are the key properties of ethyl 3-[3-(4-bromo-3-oxobutan-2-yl)-2-fluorophenyl]-2-methylpropanoate?
ethyl 3-[3-(4-bromo-3-oxobutan-2-yl)-2-fluorophenyl]-2-methylpropanoate has a molecular weight of 359.24 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(4-bromo-3-oxobutan-2-yl)-2-fluorophenyl]-2-methylpropanoate is sourced from PubChem (CID 167505692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).