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

C21H13F4N3O2 — CID 118730561

IUPAC2-fluoro-4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1ccc(-c2nc(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)no2)cc1F
InChIInChI=1S/C21H13F4N3O2/c22-17-11-13(3-10-18(17)26)20-27-19(28-30-20)12-1-6-15(7-2-12)29-16-8-4-14(5-9-16)21(23,24)25/h1-11H,26H2
InChIKeyHZJZJMNPPFADIR-UHFFFAOYSA-N
MW415.35 g/mol
LogP5.94
Rot. Bonds4

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

2-fluoro-4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 118730561) has the molecular formula C21H13F4N3O2 and a molecular weight of 415.35 g/mol. Its IUPAC name is 2-fluoro-4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name2-fluoro-4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]aniline
PubChem CID118730561
Molecular FormulaC21H13F4N3O2
Molecular Weight415.35 g/mol
Exact Mass415.09
IUPAC Name2-fluoro-4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1ccc(-c2nc(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)no2)cc1F
InChIInChI=1S/C21H13F4N3O2/c22-17-11-13(3-10-18(17)26)20-27-19(28-30-20)12-1-6-15(7-2-12)29-16-8-4-14(5-9-16)21(23,24)25/h1-11H,26H2
InChIKeyHZJZJMNPPFADIR-UHFFFAOYSA-N
XLogP5.94
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.35
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-fluoro-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-fluoro-4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 2-fluoro-4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]aniline (CID 118730561) is 2-fluoro-4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 2-fluoro-4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 2-fluoro-4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]aniline is Nc1ccc(-c2nc(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)no2)cc1F.
What is the InChIKey of 2-fluoro-4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is HZJZJMNPPFADIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F4N3O2/c22-17-11-13(3-10-18(17)26)20-27-19(28-30-20)12-1-6-15(7-2-12)29-16-8-4-14(5-9-16)21(23,24)25/h1-11H,26H2.
What are the key properties of 2-fluoro-4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]aniline?
2-fluoro-4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 415.35 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 118730561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).