2-(3-phenyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)aniline

C15H10F3N3O — CID 90656749

IUPAC2-(3-phenyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1-c1nc(-c2ccccc2)no1
InChIInChI=1S/C15H10F3N3O/c16-15(17,18)10-6-7-11(12(19)8-10)14-20-13(21-22-14)9-4-2-1-3-5-9/h1-8H,19H2
InChIKeyWKURDEKTSXJDRZ-UHFFFAOYSA-N
MW305.26 g/mol
LogP4.00
Rot. Bonds2

About 2-(3-phenyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)aniline

2-(3-phenyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)aniline (PubChem CID 90656749) has the molecular formula C15H10F3N3O and a molecular weight of 305.26 g/mol. Its IUPAC name is 2-(3-phenyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-(3-phenyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)aniline
PubChem CID90656749
Molecular FormulaC15H10F3N3O
Molecular Weight305.26 g/mol
Exact Mass305.08
IUPAC Name2-(3-phenyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1-c1nc(-c2ccccc2)no1
InChIInChI=1S/C15H10F3N3O/c16-15(17,18)10-6-7-11(12(19)8-10)14-20-13(21-22-14)9-4-2-1-3-5-9/h1-8H,19H2
InChIKeyWKURDEKTSXJDRZ-UHFFFAOYSA-N
XLogP4.00
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-phenyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)aniline?
The IUPAC name of 2-(3-phenyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)aniline (CID 90656749) is 2-(3-phenyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-(3-phenyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-(3-phenyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)aniline is Nc1cc(C(F)(F)F)ccc1-c1nc(-c2ccccc2)no1.
What is the InChIKey of 2-(3-phenyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)aniline?
The InChIKey is WKURDEKTSXJDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N3O/c16-15(17,18)10-6-7-11(12(19)8-10)14-20-13(21-22-14)9-4-2-1-3-5-9/h1-8H,19H2.
What are the key properties of 2-(3-phenyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)aniline?
2-(3-phenyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)aniline has a molecular weight of 305.26 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 90656749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).