5-(3-aminophenyl)-3-(4,4-difluorobut-3-enyl)-1,3,4-oxadiazol-2-one

C12H11F2N3O2 — CID 139972596

IUPAC5-(3-aminophenyl)-3-(4,4-difluorobut-3-enyl)-1,3,4-oxadiazol-2-one
SMILESNc1cccc(-c2nn(CCC=C(F)F)c(=O)o2)c1
InChIInChI=1S/C12H11F2N3O2/c13-10(14)5-2-6-17-12(18)19-11(16-17)8-3-1-4-9(15)7-8/h1,3-5,7H,2,6,15H2
InChIKeyJIGCDWBZHMMXNM-UHFFFAOYSA-N
MW267.24 g/mol
LogP2.26
Rot. Bonds4

About 5-(3-aminophenyl)-3-(4,4-difluorobut-3-enyl)-1,3,4-oxadiazol-2-one

5-(3-aminophenyl)-3-(4,4-difluorobut-3-enyl)-1,3,4-oxadiazol-2-one (PubChem CID 139972596) has the molecular formula C12H11F2N3O2 and a molecular weight of 267.24 g/mol. Its IUPAC name is 5-(3-aminophenyl)-3-(4,4-difluorobut-3-enyl)-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-(3-aminophenyl)-3-(4,4-difluorobut-3-enyl)-1,3,4-oxadiazol-2-one
PubChem CID139972596
Molecular FormulaC12H11F2N3O2
Molecular Weight267.24 g/mol
Exact Mass267.08
IUPAC Name5-(3-aminophenyl)-3-(4,4-difluorobut-3-enyl)-1,3,4-oxadiazol-2-one
SMILESNc1cccc(-c2nn(CCC=C(F)F)c(=O)o2)c1
InChIInChI=1S/C12H11F2N3O2/c13-10(14)5-2-6-17-12(18)19-11(16-17)8-3-1-4-9(15)7-8/h1,3-5,7H,2,6,15H2
InChIKeyJIGCDWBZHMMXNM-UHFFFAOYSA-N
XLogP2.26
TPSA74.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-aminophenyl)-3-(4,4-difluorobut-3-enyl)-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-(3-aminophenyl)-3-(4,4-difluorobut-3-enyl)-1,3,4-oxadiazol-2-one (CID 139972596) is 5-(3-aminophenyl)-3-(4,4-difluorobut-3-enyl)-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-(3-aminophenyl)-3-(4,4-difluorobut-3-enyl)-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-(3-aminophenyl)-3-(4,4-difluorobut-3-enyl)-1,3,4-oxadiazol-2-one is Nc1cccc(-c2nn(CCC=C(F)F)c(=O)o2)c1.
What is the InChIKey of 5-(3-aminophenyl)-3-(4,4-difluorobut-3-enyl)-1,3,4-oxadiazol-2-one?
The InChIKey is JIGCDWBZHMMXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O2/c13-10(14)5-2-6-17-12(18)19-11(16-17)8-3-1-4-9(15)7-8/h1,3-5,7H,2,6,15H2.
What are the key properties of 5-(3-aminophenyl)-3-(4,4-difluorobut-3-enyl)-1,3,4-oxadiazol-2-one?
5-(3-aminophenyl)-3-(4,4-difluorobut-3-enyl)-1,3,4-oxadiazol-2-one has a molecular weight of 267.24 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminophenyl)-3-(4,4-difluorobut-3-enyl)-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 139972596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).