1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]pyrrole-2,5-dione

C12H9ClF3N3O2 — CID 1486292

IUPAC1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CCNc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H9ClF3N3O2/c13-8-5-7(12(14,15)16)6-18-11(8)17-3-4-19-9(20)1-2-10(19)21/h1-2,5-6H,3-4H2,(H,17,18)
InChIKeyXRJVXAMPYWOKBH-UHFFFAOYSA-N
MW319.67 g/mol
LogP2.09
Rot. Bonds4

About 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]pyrrole-2,5-dione

1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]pyrrole-2,5-dione (PubChem CID 1486292) has the molecular formula C12H9ClF3N3O2 and a molecular weight of 319.67 g/mol. Its IUPAC name is 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]pyrrole-2,5-dione
PubChem CID1486292
Molecular FormulaC12H9ClF3N3O2
Molecular Weight319.67 g/mol
Exact Mass319.03
IUPAC Name1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CCNc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H9ClF3N3O2/c13-8-5-7(12(14,15)16)6-18-11(8)17-3-4-19-9(20)1-2-10(19)21/h1-2,5-6H,3-4H2,(H,17,18)
InChIKeyXRJVXAMPYWOKBH-UHFFFAOYSA-N
XLogP2.09
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.67
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]pyrrole-2,5-dione?
The IUPAC name of 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]pyrrole-2,5-dione (CID 1486292) is 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]pyrrole-2,5-dione is O=C1C=CC(=O)N1CCNc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]pyrrole-2,5-dione?
The InChIKey is XRJVXAMPYWOKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3N3O2/c13-8-5-7(12(14,15)16)6-18-11(8)17-3-4-19-9(20)1-2-10(19)21/h1-2,5-6H,3-4H2,(H,17,18).
What are the key properties of 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]pyrrole-2,5-dione?
1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]pyrrole-2,5-dione has a molecular weight of 319.67 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]pyrrole-2,5-dione is sourced from PubChem (CID 1486292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).