3-[(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione

C14H9ClF4N2O5 — CID 168559145

IUPAC3-[(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2cc3c(cc2Cl)OC(F)(F)C(F)(F)O3)C(=O)N1CCO
InChIInChI=1S/C14H9ClF4N2O5/c15-6-3-9-10(26-14(18,19)13(16,17)25-9)4-7(6)20-8-5-11(23)21(1-2-22)12(8)24/h3-5,20,22H,1-2H2
InChIKeyQLDVPVYWXGLMDG-UHFFFAOYSA-N
MW396.68 g/mol
LogP1.95
Rot. Bonds4

About 3-[(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione

3-[(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (PubChem CID 168559145) has the molecular formula C14H9ClF4N2O5 and a molecular weight of 396.68 g/mol. Its IUPAC name is 3-[(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
PubChem CID168559145
Molecular FormulaC14H9ClF4N2O5
Molecular Weight396.68 g/mol
Exact Mass396.01
IUPAC Name3-[(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2cc3c(cc2Cl)OC(F)(F)C(F)(F)O3)C(=O)N1CCO
InChIInChI=1S/C14H9ClF4N2O5/c15-6-3-9-10(26-14(18,19)13(16,17)25-9)4-7(6)20-8-5-11(23)21(1-2-22)12(8)24/h3-5,20,22H,1-2H2
InChIKeyQLDVPVYWXGLMDG-UHFFFAOYSA-N
XLogP1.95
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.68
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-[(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-[(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (CID 168559145) is 3-[(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is O=C1C=C(Nc2cc3c(cc2Cl)OC(F)(F)C(F)(F)O3)C(=O)N1CCO.
What is the InChIKey of 3-[(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The InChIKey is QLDVPVYWXGLMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF4N2O5/c15-6-3-9-10(26-14(18,19)13(16,17)25-9)4-7(6)20-8-5-11(23)21(1-2-22)12(8)24/h3-5,20,22H,1-2H2.
What are the key properties of 3-[(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
3-[(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione has a molecular weight of 396.68 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 168559145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).