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

C12H12F3N3O2 — CID 79613564

IUPAC3-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-5-(trifluoromethyl)aniline
SMILESCOC(C)c1noc(-c2cc(N)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C12H12F3N3O2/c1-6(19-2)10-17-11(20-18-10)7-3-8(12(13,14)15)5-9(16)4-7/h3-6H,16H2,1-2H3
InChIKeyXFSUBYLFMCNLAW-UHFFFAOYSA-N
MW287.24 g/mol
LogP3.05
Rot. Bonds3

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

3-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-5-(trifluoromethyl)aniline (PubChem CID 79613564) has the molecular formula C12H12F3N3O2 and a molecular weight of 287.24 g/mol. Its IUPAC name is 3-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-5-(trifluoromethyl)aniline
PubChem CID79613564
Molecular FormulaC12H12F3N3O2
Molecular Weight287.24 g/mol
Exact Mass287.09
IUPAC Name3-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-5-(trifluoromethyl)aniline
SMILESCOC(C)c1noc(-c2cc(N)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C12H12F3N3O2/c1-6(19-2)10-17-11(20-18-10)7-3-8(12(13,14)15)5-9(16)4-7/h3-6H,16H2,1-2H3
InChIKeyXFSUBYLFMCNLAW-UHFFFAOYSA-N
XLogP3.05
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)aniline
CID 61235851
2-fluoro-4-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 79613731
5-[3-amino-5-(trifluoromethyl)phenyl]-N,N-diethyl-1,2,4-oxadiazol-3-amine
CID 116806385
5-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 79614402
2-chloro-5-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 79614235
5-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine
CID 107811752
5-fluoro-2-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 79613649
5-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine
CID 107811747
5-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethyl]-1,2,4-oxadiazole
CID 87986432
5-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-2-methylphenol
CID 79605219
2-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline
CID 79613479
2-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-5-(trifluoromethyl)aniline
CID 79530432

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-5-(trifluoromethyl)aniline?
The IUPAC name of 3-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-5-(trifluoromethyl)aniline (CID 79613564) is 3-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-5-(trifluoromethyl)aniline is COC(C)c1noc(-c2cc(N)cc(C(F)(F)F)c2)n1.
What is the InChIKey of 3-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-5-(trifluoromethyl)aniline?
The InChIKey is XFSUBYLFMCNLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O2/c1-6(19-2)10-17-11(20-18-10)7-3-8(12(13,14)15)5-9(16)4-7/h3-6H,16H2,1-2H3.
What are the key properties of 3-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-5-(trifluoromethyl)aniline?
3-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-5-(trifluoromethyl)aniline has a molecular weight of 287.24 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 79613564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).