ethyl 3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropanoate

C13H11F2NO4 — CID 101233549

IUPACethyl 3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropanoate
SMILESCCOC(=O)C(F)(F)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H11F2NO4/c1-2-20-12(19)13(14,15)7-16-10(17)8-5-3-4-6-9(8)11(16)18/h3-6H,2,7H2,1H3
InChIKeyMITCADIRDTYSCK-UHFFFAOYSA-N
MW283.23 g/mol
LogP1.48
Rot. Bonds4

About ethyl 3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropanoate

ethyl 3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropanoate (PubChem CID 101233549) has the molecular formula C13H11F2NO4 and a molecular weight of 283.23 g/mol. Its IUPAC name is ethyl 3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropanoate.

Molecular Properties

Compound Nameethyl 3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropanoate
PubChem CID101233549
Molecular FormulaC13H11F2NO4
Molecular Weight283.23 g/mol
Exact Mass283.07
IUPAC Nameethyl 3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropanoate
SMILESCCOC(=O)C(F)(F)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H11F2NO4/c1-2-20-12(19)13(14,15)7-16-10(17)8-5-3-4-6-9(8)11(16)18/h3-6H,2,7H2,1H3
InChIKeyMITCADIRDTYSCK-UHFFFAOYSA-N
XLogP1.48
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.23
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-Methylphthalimide
CID 11074
N-(2,3-Epoxypropyl)phthalimide
CID 21601
Isopropylphthalimide
CID 67535
N-Butylphthalimide
CID 73812
N-Ethylphthalimide
CID 21120
N-Carbethoxyphthalimide
CID 31187
N-Phthaloylglycine
CID 20825
2-Phthalimidopropionic acid
CID 86884
3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanoic acid
CID 648461
Phthalimidoacetone
CID 235046
PIMOM (N-Methoxymethyl phthalimide
CID 12246933
4-Phthalimidobutyric acid
CID 18411

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropanoate?
The IUPAC name of ethyl 3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropanoate (CID 101233549) is ethyl 3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropanoate.
What is the SMILES notation for ethyl 3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropanoate?
The canonical SMILES for ethyl 3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropanoate is CCOC(=O)C(F)(F)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl 3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropanoate?
The InChIKey is MITCADIRDTYSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2NO4/c1-2-20-12(19)13(14,15)7-16-10(17)8-5-3-4-6-9(8)11(16)18/h3-6H,2,7H2,1H3.
What are the key properties of ethyl 3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropanoate?
ethyl 3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropanoate has a molecular weight of 283.23 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropanoate is sourced from PubChem (CID 101233549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).