5-[4-fluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-oxadiazol-2-one

C15H11FIN3O2 — CID 18614480

IUPAC5-[4-fluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-oxadiazol-2-one
SMILESCc1cc(I)ccc1Nc1cc(F)ccc1-c1n[nH]c(=O)o1
InChIInChI=1S/C15H11FIN3O2/c1-8-6-10(17)3-5-12(8)18-13-7-9(16)2-4-11(13)14-19-20-15(21)22-14/h2-7,18H,1H3,(H,20,21)
InChIKeyFERIYZBMZAKVTM-UHFFFAOYSA-N
MW411.17 g/mol
LogP3.83
Rot. Bonds3

About 5-[4-fluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-oxadiazol-2-one

5-[4-fluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 18614480) has the molecular formula C15H11FIN3O2 and a molecular weight of 411.17 g/mol. Its IUPAC name is 5-[4-fluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[4-fluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-oxadiazol-2-one
PubChem CID18614480
Molecular FormulaC15H11FIN3O2
Molecular Weight411.17 g/mol
Exact Mass410.99
IUPAC Name5-[4-fluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-oxadiazol-2-one
SMILESCc1cc(I)ccc1Nc1cc(F)ccc1-c1n[nH]c(=O)o1
InChIInChI=1S/C15H11FIN3O2/c1-8-6-10(17)3-5-12(8)18-13-7-9(16)2-4-11(13)14-19-20-15(21)22-14/h2-7,18H,1H3,(H,20,21)
InChIKeyFERIYZBMZAKVTM-UHFFFAOYSA-N
XLogP3.83
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.17
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-fluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[4-fluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-oxadiazol-2-one (CID 18614480) is 5-[4-fluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[4-fluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[4-fluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-oxadiazol-2-one is Cc1cc(I)ccc1Nc1cc(F)ccc1-c1n[nH]c(=O)o1.
What is the InChIKey of 5-[4-fluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is FERIYZBMZAKVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FIN3O2/c1-8-6-10(17)3-5-12(8)18-13-7-9(16)2-4-11(13)14-19-20-15(21)22-14/h2-7,18H,1H3,(H,20,21).
What are the key properties of 5-[4-fluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-oxadiazol-2-one?
5-[4-fluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 411.17 g/mol, XLogP of 3.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-fluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 18614480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).