1-(2-hydroxyethyl)-3-[2-methoxy-4-(trifluoromethoxy)anilino]pyrrole-2,5-dione

C14H13F3N2O5 — CID 168560293

IUPAC1-(2-hydroxyethyl)-3-[2-methoxy-4-(trifluoromethoxy)anilino]pyrrole-2,5-dione
SMILESCOc1cc(OC(F)(F)F)ccc1NC1=CC(=O)N(CCO)C1=O
InChIInChI=1S/C14H13F3N2O5/c1-23-11-6-8(24-14(15,16)17)2-3-9(11)18-10-7-12(21)19(4-5-20)13(10)22/h2-3,6-7,18,20H,4-5H2,1H3
InChIKeyXOUNVAOZAYRSDV-UHFFFAOYSA-N
MW346.26 g/mol
LogP1.25
Rot. Bonds6

About 1-(2-hydroxyethyl)-3-[2-methoxy-4-(trifluoromethoxy)anilino]pyrrole-2,5-dione

1-(2-hydroxyethyl)-3-[2-methoxy-4-(trifluoromethoxy)anilino]pyrrole-2,5-dione (PubChem CID 168560293) has the molecular formula C14H13F3N2O5 and a molecular weight of 346.26 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-[2-methoxy-4-(trifluoromethoxy)anilino]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-[2-methoxy-4-(trifluoromethoxy)anilino]pyrrole-2,5-dione
PubChem CID168560293
Molecular FormulaC14H13F3N2O5
Molecular Weight346.26 g/mol
Exact Mass346.08
IUPAC Name1-(2-hydroxyethyl)-3-[2-methoxy-4-(trifluoromethoxy)anilino]pyrrole-2,5-dione
SMILESCOc1cc(OC(F)(F)F)ccc1NC1=CC(=O)N(CCO)C1=O
InChIInChI=1S/C14H13F3N2O5/c1-23-11-6-8(24-14(15,16)17)2-3-9(11)18-10-7-12(21)19(4-5-20)13(10)22/h2-3,6-7,18,20H,4-5H2,1H3
InChIKeyXOUNVAOZAYRSDV-UHFFFAOYSA-N
XLogP1.25
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.26
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3-[2-methoxy-4-(trifluoromethoxy)anilino]pyrrole-2,5-dione?
The IUPAC name of 1-(2-hydroxyethyl)-3-[2-methoxy-4-(trifluoromethoxy)anilino]pyrrole-2,5-dione (CID 168560293) is 1-(2-hydroxyethyl)-3-[2-methoxy-4-(trifluoromethoxy)anilino]pyrrole-2,5-dione.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-[2-methoxy-4-(trifluoromethoxy)anilino]pyrrole-2,5-dione?
The canonical SMILES for 1-(2-hydroxyethyl)-3-[2-methoxy-4-(trifluoromethoxy)anilino]pyrrole-2,5-dione is COc1cc(OC(F)(F)F)ccc1NC1=CC(=O)N(CCO)C1=O.
What is the InChIKey of 1-(2-hydroxyethyl)-3-[2-methoxy-4-(trifluoromethoxy)anilino]pyrrole-2,5-dione?
The InChIKey is XOUNVAOZAYRSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O5/c1-23-11-6-8(24-14(15,16)17)2-3-9(11)18-10-7-12(21)19(4-5-20)13(10)22/h2-3,6-7,18,20H,4-5H2,1H3.
What are the key properties of 1-(2-hydroxyethyl)-3-[2-methoxy-4-(trifluoromethoxy)anilino]pyrrole-2,5-dione?
1-(2-hydroxyethyl)-3-[2-methoxy-4-(trifluoromethoxy)anilino]pyrrole-2,5-dione has a molecular weight of 346.26 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-[2-methoxy-4-(trifluoromethoxy)anilino]pyrrole-2,5-dione is sourced from PubChem (CID 168560293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).