2-(2-diethoxyphosphoryl-2,2-difluoroethyl)isoindole-1,3-dione

C14H16F2NO5P — CID 86606190

IUPAC2-(2-diethoxyphosphoryl-2,2-difluoroethyl)isoindole-1,3-dione
SMILESCCOP(=O)(OCC)C(F)(F)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H16F2NO5P/c1-3-21-23(20,22-4-2)14(15,16)9-17-12(18)10-7-5-6-8-11(10)13(17)19/h5-8H,3-4,9H2,1-2H3
InChIKeyAGJUSXOWTFWIMY-UHFFFAOYSA-N
MW347.25 g/mol
LogP3.14
Rot. Bonds7

About 2-(2-diethoxyphosphoryl-2,2-difluoroethyl)isoindole-1,3-dione

2-(2-diethoxyphosphoryl-2,2-difluoroethyl)isoindole-1,3-dione (PubChem CID 86606190) has the molecular formula C14H16F2NO5P and a molecular weight of 347.25 g/mol. Its IUPAC name is 2-(2-diethoxyphosphoryl-2,2-difluoroethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2-diethoxyphosphoryl-2,2-difluoroethyl)isoindole-1,3-dione
PubChem CID86606190
Molecular FormulaC14H16F2NO5P
Molecular Weight347.25 g/mol
Exact Mass347.07
IUPAC Name2-(2-diethoxyphosphoryl-2,2-difluoroethyl)isoindole-1,3-dione
SMILESCCOP(=O)(OCC)C(F)(F)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H16F2NO5P/c1-3-21-23(20,22-4-2)14(15,16)9-17-12(18)10-7-5-6-8-11(10)13(17)19/h5-8H,3-4,9H2,1-2H3
InChIKeyAGJUSXOWTFWIMY-UHFFFAOYSA-N
XLogP3.14
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.25
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1,3-dioxoisoindol-2-yl)methyl-ethoxyphosphinic acid
CID 11174264
2-[2-[chloro(ethoxy)phosphoryl]ethyl]isoindole-1,3-dione
CID 102021164
2-(4,4,4-trifluoro-2-hydroxy-2-methylbutyl)isoindole-1,3-dione
CID 164683727
ethane;2,2,2-trifluoroethanamine;2-(2,2,2-trifluoroethyl)isoindole-1,3-dione
CID 164901575
2-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)isoindole-1,3-dione
CID 67383644
2-(12-diethoxyphosphoryldodecyl)isoindole-1,3-dione
CID 86653412
2-(2-hydroxy-2-methylpropyl)isoindole-1,3-dione
CID 15205735
2-[3,3,3-trifluoro-2-phenyl-2-(trifluoromethyl)propyl]isoindole-1,3-dione
CID 87759453
2-[ethoxy-(4-fluorophenyl)phosphoryl]isoindole-1,3-dione
CID 132541888
(3-diethoxyphosphoryl-3,3-difluoropropoxy)methylbenzene
CID 162539468
ethyl (2R)-4-(1,3-dioxoisoindol-2-yl)-2-hydroxy-3,3-dimethylbutanoate
CID 830896
2-(2-ethoxyethoxymethyl)isoindole-1,3-dione
CID 134109727

Frequently Asked Questions

What is the IUPAC name of 2-(2-diethoxyphosphoryl-2,2-difluoroethyl)isoindole-1,3-dione?
The IUPAC name of 2-(2-diethoxyphosphoryl-2,2-difluoroethyl)isoindole-1,3-dione (CID 86606190) is 2-(2-diethoxyphosphoryl-2,2-difluoroethyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(2-diethoxyphosphoryl-2,2-difluoroethyl)isoindole-1,3-dione?
The canonical SMILES for 2-(2-diethoxyphosphoryl-2,2-difluoroethyl)isoindole-1,3-dione is CCOP(=O)(OCC)C(F)(F)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(2-diethoxyphosphoryl-2,2-difluoroethyl)isoindole-1,3-dione?
The InChIKey is AGJUSXOWTFWIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2NO5P/c1-3-21-23(20,22-4-2)14(15,16)9-17-12(18)10-7-5-6-8-11(10)13(17)19/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 2-(2-diethoxyphosphoryl-2,2-difluoroethyl)isoindole-1,3-dione?
2-(2-diethoxyphosphoryl-2,2-difluoroethyl)isoindole-1,3-dione has a molecular weight of 347.25 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-diethoxyphosphoryl-2,2-difluoroethyl)isoindole-1,3-dione is sourced from PubChem (CID 86606190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).