methyl 3-chloro-2,2-difluoro-3-oxopropanoate

C4H3ClF2O3 — CID 14913129

IUPACmethyl 3-chloro-2,2-difluoro-3-oxopropanoate
SMILESCOC(=O)C(F)(F)C(=O)Cl
InChIInChI=1S/C4H3ClF2O3/c1-10-3(9)4(6,7)2(5)8/h1H3
InChIKeyXESJJCNLWQLWRZ-UHFFFAOYSA-N
MW172.51 g/mol
LogP0.56
Rot. Bonds2

About methyl 3-chloro-2,2-difluoro-3-oxopropanoate

methyl 3-chloro-2,2-difluoro-3-oxopropanoate (PubChem CID 14913129) has the molecular formula C4H3ClF2O3 and a molecular weight of 172.51 g/mol. Its IUPAC name is methyl 3-chloro-2,2-difluoro-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-chloro-2,2-difluoro-3-oxopropanoate
PubChem CID14913129
Molecular FormulaC4H3ClF2O3
Molecular Weight172.51 g/mol
Exact Mass171.97
IUPAC Namemethyl 3-chloro-2,2-difluoro-3-oxopropanoate
SMILESCOC(=O)C(F)(F)C(=O)Cl
InChIInChI=1S/C4H3ClF2O3/c1-10-3(9)4(6,7)2(5)8/h1H3
InChIKeyXESJJCNLWQLWRZ-UHFFFAOYSA-N
XLogP0.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.51
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-2,2-difluoro-3-oxopropanoate?
The IUPAC name of methyl 3-chloro-2,2-difluoro-3-oxopropanoate (CID 14913129) is methyl 3-chloro-2,2-difluoro-3-oxopropanoate.
What is the SMILES notation for methyl 3-chloro-2,2-difluoro-3-oxopropanoate?
The canonical SMILES for methyl 3-chloro-2,2-difluoro-3-oxopropanoate is COC(=O)C(F)(F)C(=O)Cl.
What is the InChIKey of methyl 3-chloro-2,2-difluoro-3-oxopropanoate?
The InChIKey is XESJJCNLWQLWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3ClF2O3/c1-10-3(9)4(6,7)2(5)8/h1H3.
What are the key properties of methyl 3-chloro-2,2-difluoro-3-oxopropanoate?
methyl 3-chloro-2,2-difluoro-3-oxopropanoate has a molecular weight of 172.51 g/mol, XLogP of 0.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-2,2-difluoro-3-oxopropanoate is sourced from PubChem (CID 14913129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).