6-[2-fluoro-4-(trifluoromethyl)anilino]-4H-[1,2,5]oxadiazolo[3,4-b]pyridin-5-one

C12H6F4N4O2 — CID 171349523

IUPAC6-[2-fluoro-4-(trifluoromethyl)anilino]-4H-[1,2,5]oxadiazolo[3,4-b]pyridin-5-one
SMILESO=c1[nH]c2nonc2cc1Nc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C12H6F4N4O2/c13-6-3-5(12(14,15)16)1-2-7(6)17-9-4-8-10(18-11(9)21)20-22-19-8/h1-4,17H,(H,18,20,21)
InChIKeyPRPJXLMEQSTQAP-UHFFFAOYSA-N
MW314.20 g/mol
LogP2.81
Rot. Bonds2

About 6-[2-fluoro-4-(trifluoromethyl)anilino]-4H-[1,2,5]oxadiazolo[3,4-b]pyridin-5-one

6-[2-fluoro-4-(trifluoromethyl)anilino]-4H-[1,2,5]oxadiazolo[3,4-b]pyridin-5-one (PubChem CID 171349523) has the molecular formula C12H6F4N4O2 and a molecular weight of 314.20 g/mol. Its IUPAC name is 6-[2-fluoro-4-(trifluoromethyl)anilino]-4H-[1,2,5]oxadiazolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name6-[2-fluoro-4-(trifluoromethyl)anilino]-4H-[1,2,5]oxadiazolo[3,4-b]pyridin-5-one
PubChem CID171349523
Molecular FormulaC12H6F4N4O2
Molecular Weight314.20 g/mol
Exact Mass314.04
IUPAC Name6-[2-fluoro-4-(trifluoromethyl)anilino]-4H-[1,2,5]oxadiazolo[3,4-b]pyridin-5-one
SMILESO=c1[nH]c2nonc2cc1Nc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C12H6F4N4O2/c13-6-3-5(12(14,15)16)1-2-7(6)17-9-4-8-10(18-11(9)21)20-22-19-8/h1-4,17H,(H,18,20,21)
InChIKeyPRPJXLMEQSTQAP-UHFFFAOYSA-N
XLogP2.81
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.20
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-fluoro-4-(trifluoromethyl)anilino]-4H-[1,2,5]oxadiazolo[3,4-b]pyridin-5-one?
The IUPAC name of 6-[2-fluoro-4-(trifluoromethyl)anilino]-4H-[1,2,5]oxadiazolo[3,4-b]pyridin-5-one (CID 171349523) is 6-[2-fluoro-4-(trifluoromethyl)anilino]-4H-[1,2,5]oxadiazolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 6-[2-fluoro-4-(trifluoromethyl)anilino]-4H-[1,2,5]oxadiazolo[3,4-b]pyridin-5-one?
The canonical SMILES for 6-[2-fluoro-4-(trifluoromethyl)anilino]-4H-[1,2,5]oxadiazolo[3,4-b]pyridin-5-one is O=c1[nH]c2nonc2cc1Nc1ccc(C(F)(F)F)cc1F.
What is the InChIKey of 6-[2-fluoro-4-(trifluoromethyl)anilino]-4H-[1,2,5]oxadiazolo[3,4-b]pyridin-5-one?
The InChIKey is PRPJXLMEQSTQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F4N4O2/c13-6-3-5(12(14,15)16)1-2-7(6)17-9-4-8-10(18-11(9)21)20-22-19-8/h1-4,17H,(H,18,20,21).
What are the key properties of 6-[2-fluoro-4-(trifluoromethyl)anilino]-4H-[1,2,5]oxadiazolo[3,4-b]pyridin-5-one?
6-[2-fluoro-4-(trifluoromethyl)anilino]-4H-[1,2,5]oxadiazolo[3,4-b]pyridin-5-one has a molecular weight of 314.20 g/mol, XLogP of 2.81, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-fluoro-4-(trifluoromethyl)anilino]-4H-[1,2,5]oxadiazolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 171349523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).