4-[2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline

C11H10F3N3O — CID 82008132

IUPAC4-[2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
SMILESNc1ccc(CCc2nc(C(F)(F)F)no2)cc1
InChIInChI=1S/C11H10F3N3O/c12-11(13,14)10-16-9(18-17-10)6-3-7-1-4-8(15)5-2-7/h1-2,4-5H,3,6,15H2
InChIKeyWLTZTZDLSACAHR-UHFFFAOYSA-N
MW257.22 g/mol
LogP2.46
Rot. Bonds3

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

4-[2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline (PubChem CID 82008132) has the molecular formula C11H10F3N3O and a molecular weight of 257.22 g/mol. Its IUPAC name is 4-[2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline.

Molecular Properties

Compound Name4-[2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
PubChem CID82008132
Molecular FormulaC11H10F3N3O
Molecular Weight257.22 g/mol
Exact Mass257.08
IUPAC Name4-[2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
SMILESNc1ccc(CCc2nc(C(F)(F)F)no2)cc1
InChIInChI=1S/C11H10F3N3O/c12-11(13,14)10-16-9(18-17-10)6-3-7-1-4-8(15)5-2-7/h1-2,4-5H,3,6,15H2
InChIKeyWLTZTZDLSACAHR-UHFFFAOYSA-N
XLogP2.46
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.22
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline?
The IUPAC name of 4-[2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline (CID 82008132) is 4-[2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline.
What is the SMILES notation for 4-[2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline?
The canonical SMILES for 4-[2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline is Nc1ccc(CCc2nc(C(F)(F)F)no2)cc1.
What is the InChIKey of 4-[2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline?
The InChIKey is WLTZTZDLSACAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O/c12-11(13,14)10-16-9(18-17-10)6-3-7-1-4-8(15)5-2-7/h1-2,4-5H,3,6,15H2.
What are the key properties of 4-[2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline?
4-[2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline has a molecular weight of 257.22 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline is sourced from PubChem (CID 82008132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).