methyl 3-(2-chlorophenyl)-2-fluoro-3-oxopropanoate

C10H8ClFO3 — CID 105488730

IUPACmethyl 3-(2-chlorophenyl)-2-fluoro-3-oxopropanoate
SMILESCOC(=O)C(F)C(=O)c1ccccc1Cl
InChIInChI=1S/C10H8ClFO3/c1-15-10(14)8(12)9(13)6-4-2-3-5-7(6)11/h2-5,8H,1H3
InChIKeyUYHUNRWQKOKXKJ-UHFFFAOYSA-N
MW230.62 g/mol
LogP2.03
Rot. Bonds3

About methyl 3-(2-chlorophenyl)-2-fluoro-3-oxopropanoate

methyl 3-(2-chlorophenyl)-2-fluoro-3-oxopropanoate (PubChem CID 105488730) has the molecular formula C10H8ClFO3 and a molecular weight of 230.62 g/mol. Its IUPAC name is methyl 3-(2-chlorophenyl)-2-fluoro-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(2-chlorophenyl)-2-fluoro-3-oxopropanoate
PubChem CID105488730
Molecular FormulaC10H8ClFO3
Molecular Weight230.62 g/mol
Exact Mass230.01
IUPAC Namemethyl 3-(2-chlorophenyl)-2-fluoro-3-oxopropanoate
SMILESCOC(=O)C(F)C(=O)c1ccccc1Cl
InChIInChI=1S/C10H8ClFO3/c1-15-10(14)8(12)9(13)6-4-2-3-5-7(6)11/h2-5,8H,1H3
InChIKeyUYHUNRWQKOKXKJ-UHFFFAOYSA-N
XLogP2.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.62
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-chlorophenyl)-2-fluoro-3-oxopropanoate?
The IUPAC name of methyl 3-(2-chlorophenyl)-2-fluoro-3-oxopropanoate (CID 105488730) is methyl 3-(2-chlorophenyl)-2-fluoro-3-oxopropanoate.
What is the SMILES notation for methyl 3-(2-chlorophenyl)-2-fluoro-3-oxopropanoate?
The canonical SMILES for methyl 3-(2-chlorophenyl)-2-fluoro-3-oxopropanoate is COC(=O)C(F)C(=O)c1ccccc1Cl.
What is the InChIKey of methyl 3-(2-chlorophenyl)-2-fluoro-3-oxopropanoate?
The InChIKey is UYHUNRWQKOKXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClFO3/c1-15-10(14)8(12)9(13)6-4-2-3-5-7(6)11/h2-5,8H,1H3.
What are the key properties of methyl 3-(2-chlorophenyl)-2-fluoro-3-oxopropanoate?
methyl 3-(2-chlorophenyl)-2-fluoro-3-oxopropanoate has a molecular weight of 230.62 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-chlorophenyl)-2-fluoro-3-oxopropanoate is sourced from PubChem (CID 105488730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).