3,4-dimethyl-5-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]aniline

C12H12F3N3O — CID 63019469

IUPAC3,4-dimethyl-5-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCc1cc(N)cc(-c2nc(CC(F)(F)F)no2)c1C
InChIInChI=1S/C12H12F3N3O/c1-6-3-8(16)4-9(7(6)2)11-17-10(18-19-11)5-12(13,14)15/h3-4H,5,16H2,1-2H3
InChIKeyYBJJIXAZVHAJBS-UHFFFAOYSA-N
MW271.24 g/mol
LogP3.04
Rot. Bonds2

About 3,4-dimethyl-5-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]aniline

3,4-dimethyl-5-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 63019469) has the molecular formula C12H12F3N3O and a molecular weight of 271.24 g/mol. Its IUPAC name is 3,4-dimethyl-5-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name3,4-dimethyl-5-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID63019469
Molecular FormulaC12H12F3N3O
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC Name3,4-dimethyl-5-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCc1cc(N)cc(-c2nc(CC(F)(F)F)no2)c1C
InChIInChI=1S/C12H12F3N3O/c1-6-3-8(16)4-9(7(6)2)11-17-10(18-19-11)5-12(13,14)15/h3-4H,5,16H2,1-2H3
InChIKeyYBJJIXAZVHAJBS-UHFFFAOYSA-N
XLogP3.04
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 53.04
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 3,4-dimethyl-5-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 3,4-dimethyl-5-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]aniline (CID 63019469) is 3,4-dimethyl-5-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 3,4-dimethyl-5-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 3,4-dimethyl-5-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]aniline is Cc1cc(N)cc(-c2nc(CC(F)(F)F)no2)c1C.
What is the InChIKey of 3,4-dimethyl-5-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is YBJJIXAZVHAJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O/c1-6-3-8(16)4-9(7(6)2)11-17-10(18-19-11)5-12(13,14)15/h3-4H,5,16H2,1-2H3.
What are the key properties of 3,4-dimethyl-5-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]aniline?
3,4-dimethyl-5-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 271.24 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 63019469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).