5-[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-3H-1,3,4-oxadiazol-2-one

C16H12F3N3O2 — CID 59980988

IUPAC5-[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-3H-1,3,4-oxadiazol-2-one
SMILESCCc1ccc(Nc2c(-c3n[nH]c(=O)o3)ccc(F)c2F)c(F)c1
InChIInChI=1S/C16H12F3N3O2/c1-2-8-3-6-12(11(18)7-8)20-14-9(4-5-10(17)13(14)19)15-21-22-16(23)24-15/h3-7,20H,2H2,1H3,(H,22,23)
InChIKeyOKBCMAPTOCXTTJ-UHFFFAOYSA-N
MW335.29 g/mol
LogP3.75
Rot. Bonds4

About 5-[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-3H-1,3,4-oxadiazol-2-one

5-[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 59980988) has the molecular formula C16H12F3N3O2 and a molecular weight of 335.29 g/mol. Its IUPAC name is 5-[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-3H-1,3,4-oxadiazol-2-one
PubChem CID59980988
Molecular FormulaC16H12F3N3O2
Molecular Weight335.29 g/mol
Exact Mass335.09
IUPAC Name5-[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-3H-1,3,4-oxadiazol-2-one
SMILESCCc1ccc(Nc2c(-c3n[nH]c(=O)o3)ccc(F)c2F)c(F)c1
InChIInChI=1S/C16H12F3N3O2/c1-2-8-3-6-12(11(18)7-8)20-14-9(4-5-10(17)13(14)19)15-21-22-16(23)24-15/h3-7,20H,2H2,1H3,(H,22,23)
InChIKeyOKBCMAPTOCXTTJ-UHFFFAOYSA-N
XLogP3.75
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-3H-1,3,4-oxadiazol-2-one (CID 59980988) is 5-[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-3H-1,3,4-oxadiazol-2-one is CCc1ccc(Nc2c(-c3n[nH]c(=O)o3)ccc(F)c2F)c(F)c1.
What is the InChIKey of 5-[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is OKBCMAPTOCXTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O2/c1-2-8-3-6-12(11(18)7-8)20-14-9(4-5-10(17)13(14)19)15-21-22-16(23)24-15/h3-7,20H,2H2,1H3,(H,22,23).
What are the key properties of 5-[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-3H-1,3,4-oxadiazol-2-one?
5-[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 335.29 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 59980988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).