2,6-difluoro-4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]aniline

C21H12F5N3O2 — CID 118730563

IUPAC2,6-difluoro-4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1c(F)cc(-c2nc(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)no2)cc1F
InChIInChI=1S/C21H12F5N3O2/c22-16-9-12(10-17(23)18(16)27)20-28-19(29-31-20)11-1-5-14(6-2-11)30-15-7-3-13(4-8-15)21(24,25)26/h1-10H,27H2
InChIKeyHUSRXHOGSFSLLW-UHFFFAOYSA-N
MW433.34 g/mol
LogP6.08
Rot. Bonds4

About 2,6-difluoro-4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]aniline

2,6-difluoro-4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 118730563) has the molecular formula C21H12F5N3O2 and a molecular weight of 433.34 g/mol. Its IUPAC name is 2,6-difluoro-4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name2,6-difluoro-4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]aniline
PubChem CID118730563
Molecular FormulaC21H12F5N3O2
Molecular Weight433.34 g/mol
Exact Mass433.08
IUPAC Name2,6-difluoro-4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1c(F)cc(-c2nc(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)no2)cc1F
InChIInChI=1S/C21H12F5N3O2/c22-16-9-12(10-17(23)18(16)27)20-28-19(29-31-20)11-1-5-14(6-2-11)30-15-7-3-13(4-8-15)21(24,25)26/h1-10H,27H2
InChIKeyHUSRXHOGSFSLLW-UHFFFAOYSA-N
XLogP6.08
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.34
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,6-difluoro-4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 2,6-difluoro-4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]aniline (CID 118730563) is 2,6-difluoro-4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 2,6-difluoro-4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 2,6-difluoro-4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]aniline is Nc1c(F)cc(-c2nc(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)no2)cc1F.
What is the InChIKey of 2,6-difluoro-4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is HUSRXHOGSFSLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F5N3O2/c22-16-9-12(10-17(23)18(16)27)20-28-19(29-31-20)11-1-5-14(6-2-11)30-15-7-3-13(4-8-15)21(24,25)26/h1-10H,27H2.
What are the key properties of 2,6-difluoro-4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]aniline?
2,6-difluoro-4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 433.34 g/mol, XLogP of 6.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 118730563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).