3a,7,7,7a-tetrafluoro-2-(1,2,2,2-tetrafluoroethyl)-5,6-dihydro-4H-isoindole-1,3-dione

C10H7F8NO2 — CID 165040632

IUPAC3a,7,7,7a-tetrafluoro-2-(1,2,2,2-tetrafluoroethyl)-5,6-dihydro-4H-isoindole-1,3-dione
SMILESO=C1N(C(F)C(F)(F)F)C(=O)C2(F)C(F)(F)CCCC12F
InChIInChI=1S/C10H7F8NO2/c11-4(10(16,17)18)19-5(20)7(12)2-1-3-8(13,14)9(7,15)6(19)21/h4H,1-3H2
InChIKeyYIYBVBRVPUECAO-UHFFFAOYSA-N
MW325.16 g/mol
LogP2.45
Rot. Bonds1

About 3a,7,7,7a-tetrafluoro-2-(1,2,2,2-tetrafluoroethyl)-5,6-dihydro-4H-isoindole-1,3-dione

3a,7,7,7a-tetrafluoro-2-(1,2,2,2-tetrafluoroethyl)-5,6-dihydro-4H-isoindole-1,3-dione (PubChem CID 165040632) has the molecular formula C10H7F8NO2 and a molecular weight of 325.16 g/mol. Its IUPAC name is 3a,7,7,7a-tetrafluoro-2-(1,2,2,2-tetrafluoroethyl)-5,6-dihydro-4H-isoindole-1,3-dione.

Molecular Properties

Compound Name3a,7,7,7a-tetrafluoro-2-(1,2,2,2-tetrafluoroethyl)-5,6-dihydro-4H-isoindole-1,3-dione
PubChem CID165040632
Molecular FormulaC10H7F8NO2
Molecular Weight325.16 g/mol
Exact Mass325.03
IUPAC Name3a,7,7,7a-tetrafluoro-2-(1,2,2,2-tetrafluoroethyl)-5,6-dihydro-4H-isoindole-1,3-dione
SMILESO=C1N(C(F)C(F)(F)F)C(=O)C2(F)C(F)(F)CCCC12F
InChIInChI=1S/C10H7F8NO2/c11-4(10(16,17)18)19-5(20)7(12)2-1-3-8(13,14)9(7,15)6(19)21/h4H,1-3H2
InChIKeyYIYBVBRVPUECAO-UHFFFAOYSA-N
XLogP2.45
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3a,7,7,7a-tetrafluoro-2-(1,2,2,2-tetrafluoroethyl)-5,6-dihydro-4H-isoindole-1,3-dione?
The IUPAC name of 3a,7,7,7a-tetrafluoro-2-(1,2,2,2-tetrafluoroethyl)-5,6-dihydro-4H-isoindole-1,3-dione (CID 165040632) is 3a,7,7,7a-tetrafluoro-2-(1,2,2,2-tetrafluoroethyl)-5,6-dihydro-4H-isoindole-1,3-dione.
What is the SMILES notation for 3a,7,7,7a-tetrafluoro-2-(1,2,2,2-tetrafluoroethyl)-5,6-dihydro-4H-isoindole-1,3-dione?
The canonical SMILES for 3a,7,7,7a-tetrafluoro-2-(1,2,2,2-tetrafluoroethyl)-5,6-dihydro-4H-isoindole-1,3-dione is O=C1N(C(F)C(F)(F)F)C(=O)C2(F)C(F)(F)CCCC12F.
What is the InChIKey of 3a,7,7,7a-tetrafluoro-2-(1,2,2,2-tetrafluoroethyl)-5,6-dihydro-4H-isoindole-1,3-dione?
The InChIKey is YIYBVBRVPUECAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F8NO2/c11-4(10(16,17)18)19-5(20)7(12)2-1-3-8(13,14)9(7,15)6(19)21/h4H,1-3H2.
What are the key properties of 3a,7,7,7a-tetrafluoro-2-(1,2,2,2-tetrafluoroethyl)-5,6-dihydro-4H-isoindole-1,3-dione?
3a,7,7,7a-tetrafluoro-2-(1,2,2,2-tetrafluoroethyl)-5,6-dihydro-4H-isoindole-1,3-dione has a molecular weight of 325.16 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,7,7,7a-tetrafluoro-2-(1,2,2,2-tetrafluoroethyl)-5,6-dihydro-4H-isoindole-1,3-dione is sourced from PubChem (CID 165040632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).