2-[[5-[1,1,2,2-tetrafluoro-2-(2-fluorophenyl)ethyl]oxolan-2-yl]methyl]isoindole-1,3-dione

C21H16F5NO3 — CID 87424407

IUPAC2-[[5-[1,1,2,2-tetrafluoro-2-(2-fluorophenyl)ethyl]oxolan-2-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC1CCC(C(F)(F)C(F)(F)c2ccccc2F)O1
InChIInChI=1S/C21H16F5NO3/c22-16-8-4-3-7-15(16)20(23,24)21(25,26)17-10-9-12(30-17)11-27-18(28)13-5-1-2-6-14(13)19(27)29/h1-8,12,17H,9-11H2
InChIKeyTXITWUCRLRDIKZ-UHFFFAOYSA-N
MW425.35 g/mol
LogP4.40
Rot. Bonds5

About 2-[[5-[1,1,2,2-tetrafluoro-2-(2-fluorophenyl)ethyl]oxolan-2-yl]methyl]isoindole-1,3-dione

2-[[5-[1,1,2,2-tetrafluoro-2-(2-fluorophenyl)ethyl]oxolan-2-yl]methyl]isoindole-1,3-dione (PubChem CID 87424407) has the molecular formula C21H16F5NO3 and a molecular weight of 425.35 g/mol. Its IUPAC name is 2-[[5-[1,1,2,2-tetrafluoro-2-(2-fluorophenyl)ethyl]oxolan-2-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[5-[1,1,2,2-tetrafluoro-2-(2-fluorophenyl)ethyl]oxolan-2-yl]methyl]isoindole-1,3-dione
PubChem CID87424407
Molecular FormulaC21H16F5NO3
Molecular Weight425.35 g/mol
Exact Mass425.11
IUPAC Name2-[[5-[1,1,2,2-tetrafluoro-2-(2-fluorophenyl)ethyl]oxolan-2-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC1CCC(C(F)(F)C(F)(F)c2ccccc2F)O1
InChIInChI=1S/C21H16F5NO3/c22-16-8-4-3-7-15(16)20(23,24)21(25,26)17-10-9-12(30-17)11-27-18(28)13-5-1-2-6-14(13)19(27)29/h1-8,12,17H,9-11H2
InChIKeyTXITWUCRLRDIKZ-UHFFFAOYSA-N
XLogP4.40
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.35
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1,1,2,2-tetrafluoro-2-(2-fluorophenyl)ethyl]oxolan-2-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[5-[1,1,2,2-tetrafluoro-2-(2-fluorophenyl)ethyl]oxolan-2-yl]methyl]isoindole-1,3-dione (CID 87424407) is 2-[[5-[1,1,2,2-tetrafluoro-2-(2-fluorophenyl)ethyl]oxolan-2-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[5-[1,1,2,2-tetrafluoro-2-(2-fluorophenyl)ethyl]oxolan-2-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[5-[1,1,2,2-tetrafluoro-2-(2-fluorophenyl)ethyl]oxolan-2-yl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CC1CCC(C(F)(F)C(F)(F)c2ccccc2F)O1.
What is the InChIKey of 2-[[5-[1,1,2,2-tetrafluoro-2-(2-fluorophenyl)ethyl]oxolan-2-yl]methyl]isoindole-1,3-dione?
The InChIKey is TXITWUCRLRDIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F5NO3/c22-16-8-4-3-7-15(16)20(23,24)21(25,26)17-10-9-12(30-17)11-27-18(28)13-5-1-2-6-14(13)19(27)29/h1-8,12,17H,9-11H2.
What are the key properties of 2-[[5-[1,1,2,2-tetrafluoro-2-(2-fluorophenyl)ethyl]oxolan-2-yl]methyl]isoindole-1,3-dione?
2-[[5-[1,1,2,2-tetrafluoro-2-(2-fluorophenyl)ethyl]oxolan-2-yl]methyl]isoindole-1,3-dione has a molecular weight of 425.35 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[1,1,2,2-tetrafluoro-2-(2-fluorophenyl)ethyl]oxolan-2-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 87424407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).