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

C12H11ClF3N3O2 — CID 103146120

IUPAC3-chloro-5-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1cc(Cl)cc(-c2nc(CCOCC(F)(F)F)no2)c1
InChIInChI=1S/C12H11ClF3N3O2/c13-8-3-7(4-9(17)5-8)11-18-10(19-21-11)1-2-20-6-12(14,15)16/h3-5H,1-2,6,17H2
InChIKeyWUOFGCHARXZOII-UHFFFAOYSA-N
MW321.69 g/mol
LogP3.09
Rot. Bonds5

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

3-chloro-5-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 103146120) has the molecular formula C12H11ClF3N3O2 and a molecular weight of 321.69 g/mol. Its IUPAC name is 3-chloro-5-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name3-chloro-5-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline
PubChem CID103146120
Molecular FormulaC12H11ClF3N3O2
Molecular Weight321.69 g/mol
Exact Mass321.05
IUPAC Name3-chloro-5-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1cc(Cl)cc(-c2nc(CCOCC(F)(F)F)no2)c1
InChIInChI=1S/C12H11ClF3N3O2/c13-8-3-7(4-9(17)5-8)11-18-10(19-21-11)1-2-20-6-12(14,15)16/h3-5H,1-2,6,17H2
InChIKeyWUOFGCHARXZOII-UHFFFAOYSA-N
XLogP3.09
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.69
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-chloro-5-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-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

5-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 107707056
4-iodo-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline
CID 103146034
2-methyl-3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]phenol
CID 103151094
4-chloro-6-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,5-triazin-2-amine
CID 103213749
2,3-dimethyl-3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 103146017
2,4-dichloro-6-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline
CID 103146191
2-fluoro-4-[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline
CID 102926835
5-[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 107707049
2-amino-4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136872390
2-[5-(3,5-dichlorophenyl)-1,2,4-oxadiazol-3-yl]-1-ethoxypropan-2-amine
CID 104636799
N-methyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 103145886
1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 103145887

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 3-chloro-5-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline (CID 103146120) is 3-chloro-5-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 3-chloro-5-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 3-chloro-5-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline is Nc1cc(Cl)cc(-c2nc(CCOCC(F)(F)F)no2)c1.
What is the InChIKey of 3-chloro-5-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is WUOFGCHARXZOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3N3O2/c13-8-3-7(4-9(17)5-8)11-18-10(19-21-11)1-2-20-6-12(14,15)16/h3-5H,1-2,6,17H2.
What are the key properties of 3-chloro-5-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline?
3-chloro-5-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 321.69 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 103146120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).