2,4-dimethyl-6-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]aniline

C13H14F3N3O2 — CID 103472788

IUPAC2,4-dimethyl-6-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCc1cc(C)c(N)c(-c2nc(COCC(F)(F)F)no2)c1
InChIInChI=1S/C13H14F3N3O2/c1-7-3-8(2)11(17)9(4-7)12-18-10(19-21-12)5-20-6-13(14,15)16/h3-4H,5-6,17H2,1-2H3
InChIKeyWOESPKMJWJDBNP-UHFFFAOYSA-N
MW301.27 g/mol
LogP3.01
Rot. Bonds4

About 2,4-dimethyl-6-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]aniline

2,4-dimethyl-6-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 103472788) has the molecular formula C13H14F3N3O2 and a molecular weight of 301.27 g/mol. Its IUPAC name is 2,4-dimethyl-6-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name2,4-dimethyl-6-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID103472788
Molecular FormulaC13H14F3N3O2
Molecular Weight301.27 g/mol
Exact Mass301.10
IUPAC Name2,4-dimethyl-6-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCc1cc(C)c(N)c(-c2nc(COCC(F)(F)F)no2)c1
InChIInChI=1S/C13H14F3N3O2/c1-7-3-8(2)11(17)9(4-7)12-18-10(19-21-12)5-20-6-13(14,15)16/h3-4H,5-6,17H2,1-2H3
InChIKeyWOESPKMJWJDBNP-UHFFFAOYSA-N
XLogP3.01
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,4-dimethyl-6-[3-(2,2,2-trifluoroethoxymethyl)-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

Related Compounds

2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-4,6-dimethylaniline
CID 63112617
5-methyl-3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine
CID 103472509
2,4-dimethyl-6-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 82007715
4-fluoro-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 103472687
4-fluoro-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136908077
2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-4,6-dimethylaniline
CID 55177691
4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]-1,2,5-oxadiazol-3-amine
CID 103472541
2-amino-4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136872390
2,4-dimethyl-6-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 63112673
4-iodo-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline
CID 103146034
2-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]-4,6-dimethylaniline
CID 107925129
3,4-dimethyl-5-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63019469

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-6-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 2,4-dimethyl-6-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]aniline (CID 103472788) is 2,4-dimethyl-6-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 2,4-dimethyl-6-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 2,4-dimethyl-6-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]aniline is Cc1cc(C)c(N)c(-c2nc(COCC(F)(F)F)no2)c1.
What is the InChIKey of 2,4-dimethyl-6-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is WOESPKMJWJDBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O2/c1-7-3-8(2)11(17)9(4-7)12-18-10(19-21-12)5-20-6-13(14,15)16/h3-4H,5-6,17H2,1-2H3.
What are the key properties of 2,4-dimethyl-6-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]aniline?
2,4-dimethyl-6-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 301.27 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-6-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 103472788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).