1-(3,5-diamino-4-hydroxyphenyl)-3-hydroxy-5-(trifluoromethyl)pyridin-2-one

C12H10F3N3O3 — CID 123368871

IUPAC1-(3,5-diamino-4-hydroxyphenyl)-3-hydroxy-5-(trifluoromethyl)pyridin-2-one
SMILESNc1cc(-n2cc(C(F)(F)F)cc(O)c2=O)cc(N)c1O
InChIInChI=1S/C12H10F3N3O3/c13-12(14,15)5-1-9(19)11(21)18(4-5)6-2-7(16)10(20)8(17)3-6/h1-4,19-20H,16-17H2
InChIKeyCIJDSSBQZRNLAA-UHFFFAOYSA-N
MW301.22 g/mol
LogP1.43
Rot. Bonds1

About 1-(3,5-diamino-4-hydroxyphenyl)-3-hydroxy-5-(trifluoromethyl)pyridin-2-one

1-(3,5-diamino-4-hydroxyphenyl)-3-hydroxy-5-(trifluoromethyl)pyridin-2-one (PubChem CID 123368871) has the molecular formula C12H10F3N3O3 and a molecular weight of 301.22 g/mol. Its IUPAC name is 1-(3,5-diamino-4-hydroxyphenyl)-3-hydroxy-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-(3,5-diamino-4-hydroxyphenyl)-3-hydroxy-5-(trifluoromethyl)pyridin-2-one
PubChem CID123368871
Molecular FormulaC12H10F3N3O3
Molecular Weight301.22 g/mol
Exact Mass301.07
IUPAC Name1-(3,5-diamino-4-hydroxyphenyl)-3-hydroxy-5-(trifluoromethyl)pyridin-2-one
SMILESNc1cc(-n2cc(C(F)(F)F)cc(O)c2=O)cc(N)c1O
InChIInChI=1S/C12H10F3N3O3/c13-12(14,15)5-1-9(19)11(21)18(4-5)6-2-7(16)10(20)8(17)3-6/h1-4,19-20H,16-17H2
InChIKeyCIJDSSBQZRNLAA-UHFFFAOYSA-N
XLogP1.43
TPSA114.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 51.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-diamino-4-hydroxyphenyl)-3-hydroxy-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-(3,5-diamino-4-hydroxyphenyl)-3-hydroxy-5-(trifluoromethyl)pyridin-2-one (CID 123368871) is 1-(3,5-diamino-4-hydroxyphenyl)-3-hydroxy-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-(3,5-diamino-4-hydroxyphenyl)-3-hydroxy-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-(3,5-diamino-4-hydroxyphenyl)-3-hydroxy-5-(trifluoromethyl)pyridin-2-one is Nc1cc(-n2cc(C(F)(F)F)cc(O)c2=O)cc(N)c1O.
What is the InChIKey of 1-(3,5-diamino-4-hydroxyphenyl)-3-hydroxy-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is CIJDSSBQZRNLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O3/c13-12(14,15)5-1-9(19)11(21)18(4-5)6-2-7(16)10(20)8(17)3-6/h1-4,19-20H,16-17H2.
What are the key properties of 1-(3,5-diamino-4-hydroxyphenyl)-3-hydroxy-5-(trifluoromethyl)pyridin-2-one?
1-(3,5-diamino-4-hydroxyphenyl)-3-hydroxy-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 301.22 g/mol, XLogP of 1.43, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-diamino-4-hydroxyphenyl)-3-hydroxy-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 123368871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).