1-[4,5-diamino-2-(trifluoromethyl)phenyl]pyridin-4-one

C12H10F3N3O — CID 22903590

IUPAC1-[4,5-diamino-2-(trifluoromethyl)phenyl]pyridin-4-one
SMILESNc1cc(-n2ccc(=O)cc2)c(C(F)(F)F)cc1N
InChIInChI=1S/C12H10F3N3O/c13-12(14,15)8-5-9(16)10(17)6-11(8)18-3-1-7(19)2-4-18/h1-6H,16-17H2
InChIKeyCESXUQCTMRUHKU-UHFFFAOYSA-N
MW269.23 g/mol
LogP2.02
Rot. Bonds1

About 1-[4,5-diamino-2-(trifluoromethyl)phenyl]pyridin-4-one

1-[4,5-diamino-2-(trifluoromethyl)phenyl]pyridin-4-one (PubChem CID 22903590) has the molecular formula C12H10F3N3O and a molecular weight of 269.23 g/mol. Its IUPAC name is 1-[4,5-diamino-2-(trifluoromethyl)phenyl]pyridin-4-one.

Molecular Properties

Compound Name1-[4,5-diamino-2-(trifluoromethyl)phenyl]pyridin-4-one
PubChem CID22903590
Molecular FormulaC12H10F3N3O
Molecular Weight269.23 g/mol
Exact Mass269.08
IUPAC Name1-[4,5-diamino-2-(trifluoromethyl)phenyl]pyridin-4-one
SMILESNc1cc(-n2ccc(=O)cc2)c(C(F)(F)F)cc1N
InChIInChI=1S/C12H10F3N3O/c13-12(14,15)8-5-9(16)10(17)6-11(8)18-3-1-7(19)2-4-18/h1-6H,16-17H2
InChIKeyCESXUQCTMRUHKU-UHFFFAOYSA-N
XLogP2.02
TPSA74.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4,5-diamino-2-(trifluoromethyl)phenyl]pyridin-4-one?
The IUPAC name of 1-[4,5-diamino-2-(trifluoromethyl)phenyl]pyridin-4-one (CID 22903590) is 1-[4,5-diamino-2-(trifluoromethyl)phenyl]pyridin-4-one.
What is the SMILES notation for 1-[4,5-diamino-2-(trifluoromethyl)phenyl]pyridin-4-one?
The canonical SMILES for 1-[4,5-diamino-2-(trifluoromethyl)phenyl]pyridin-4-one is Nc1cc(-n2ccc(=O)cc2)c(C(F)(F)F)cc1N.
What is the InChIKey of 1-[4,5-diamino-2-(trifluoromethyl)phenyl]pyridin-4-one?
The InChIKey is CESXUQCTMRUHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O/c13-12(14,15)8-5-9(16)10(17)6-11(8)18-3-1-7(19)2-4-18/h1-6H,16-17H2.
What are the key properties of 1-[4,5-diamino-2-(trifluoromethyl)phenyl]pyridin-4-one?
1-[4,5-diamino-2-(trifluoromethyl)phenyl]pyridin-4-one has a molecular weight of 269.23 g/mol, XLogP of 2.02, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,5-diamino-2-(trifluoromethyl)phenyl]pyridin-4-one is sourced from PubChem (CID 22903590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).