4-methoxy-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline

C12H12F3N3O2 — CID 115411882

IUPAC4-methoxy-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCOc1ccc(N)c(-c2nc(CCC(F)(F)F)no2)c1
InChIInChI=1S/C12H12F3N3O2/c1-19-7-2-3-9(16)8(6-7)11-17-10(18-20-11)4-5-12(13,14)15/h2-3,6H,4-5,16H2,1H3
InChIKeyWTWPDAAHSOXWEM-UHFFFAOYSA-N
MW287.24 g/mol
LogP2.82
Rot. Bonds4

About 4-methoxy-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline

4-methoxy-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 115411882) has the molecular formula C12H12F3N3O2 and a molecular weight of 287.24 g/mol. Its IUPAC name is 4-methoxy-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name4-methoxy-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID115411882
Molecular FormulaC12H12F3N3O2
Molecular Weight287.24 g/mol
Exact Mass287.09
IUPAC Name4-methoxy-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCOc1ccc(N)c(-c2nc(CCC(F)(F)F)no2)c1
InChIInChI=1S/C12H12F3N3O2/c1-19-7-2-3-9(16)8(6-7)11-17-10(18-20-11)4-5-12(13,14)15/h2-3,6H,4-5,16H2,1H3
InChIKeyWTWPDAAHSOXWEM-UHFFFAOYSA-N
XLogP2.82
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 52.82
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

4-methoxy-2-(3-propyl-1,2,4-oxadiazol-5-yl)aniline
CID 115411779
4,5-difluoro-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 79955016
2-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-methoxyaniline
CID 115411738
5-methoxy-2-(3-propyl-1,2,4-oxadiazol-5-yl)aniline
CID 113305049
4-methoxy-2-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 103985890
2-bromo-4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 79954732
4-methoxy-2-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 116741295
2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-4-(trifluoromethyl)aniline
CID 66270093
2-fluoro-5-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 79953704
2-methyl-5-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 79954570
2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methoxyaniline
CID 113305047
4-iodo-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline
CID 103146034

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 4-methoxy-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline (CID 115411882) is 4-methoxy-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 4-methoxy-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 4-methoxy-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline is COc1ccc(N)c(-c2nc(CCC(F)(F)F)no2)c1.
What is the InChIKey of 4-methoxy-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is WTWPDAAHSOXWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O2/c1-19-7-2-3-9(16)8(6-7)11-17-10(18-20-11)4-5-12(13,14)15/h2-3,6H,4-5,16H2,1H3.
What are the key properties of 4-methoxy-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline?
4-methoxy-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 287.24 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 115411882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).