2-[2-(2,2-difluoroethoxy)phenyl]isoindole-1,3-dione

C16H11F2NO3 — CID 168516856

IUPAC2-[2-(2,2-difluoroethoxy)phenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1ccccc1OCC(F)F
InChIInChI=1S/C16H11F2NO3/c17-14(18)9-22-13-8-4-3-7-12(13)19-15(20)10-5-1-2-6-11(10)16(19)21/h1-8,14H,9H2
InChIKeyNWPOPVVRLGEAJL-UHFFFAOYSA-N
MW303.26 g/mol
LogP3.13
Rot. Bonds4

About 2-[2-(2,2-difluoroethoxy)phenyl]isoindole-1,3-dione

2-[2-(2,2-difluoroethoxy)phenyl]isoindole-1,3-dione (PubChem CID 168516856) has the molecular formula C16H11F2NO3 and a molecular weight of 303.26 g/mol. Its IUPAC name is 2-[2-(2,2-difluoroethoxy)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(2,2-difluoroethoxy)phenyl]isoindole-1,3-dione
PubChem CID168516856
Molecular FormulaC16H11F2NO3
Molecular Weight303.26 g/mol
Exact Mass303.07
IUPAC Name2-[2-(2,2-difluoroethoxy)phenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1ccccc1OCC(F)F
InChIInChI=1S/C16H11F2NO3/c17-14(18)9-22-13-8-4-3-7-12(13)19-15(20)10-5-1-2-6-11(10)16(19)21/h1-8,14H,9H2
InChIKeyNWPOPVVRLGEAJL-UHFFFAOYSA-N
XLogP3.13
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.26
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-difluoroethoxy)phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(2,2-difluoroethoxy)phenyl]isoindole-1,3-dione (CID 168516856) is 2-[2-(2,2-difluoroethoxy)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(2,2-difluoroethoxy)phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(2,2-difluoroethoxy)phenyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1ccccc1OCC(F)F.
What is the InChIKey of 2-[2-(2,2-difluoroethoxy)phenyl]isoindole-1,3-dione?
The InChIKey is NWPOPVVRLGEAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2NO3/c17-14(18)9-22-13-8-4-3-7-12(13)19-15(20)10-5-1-2-6-11(10)16(19)21/h1-8,14H,9H2.
What are the key properties of 2-[2-(2,2-difluoroethoxy)phenyl]isoindole-1,3-dione?
2-[2-(2,2-difluoroethoxy)phenyl]isoindole-1,3-dione has a molecular weight of 303.26 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-difluoroethoxy)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 168516856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).