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

C12H12F3N3O — CID 79954570

IUPAC2-methyl-5-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCc1ccc(-c2nc(CCC(F)(F)F)no2)cc1N
InChIInChI=1S/C12H12F3N3O/c1-7-2-3-8(6-9(7)16)11-17-10(18-19-11)4-5-12(13,14)15/h2-3,6H,4-5,16H2,1H3
InChIKeyNRMCCIGDEXOQHL-UHFFFAOYSA-N
MW271.24 g/mol
LogP3.12
Rot. Bonds3

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

2-methyl-5-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 79954570) has the molecular formula C12H12F3N3O and a molecular weight of 271.24 g/mol. Its IUPAC name is 2-methyl-5-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name2-methyl-5-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID79954570
Molecular FormulaC12H12F3N3O
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC Name2-methyl-5-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCc1ccc(-c2nc(CCC(F)(F)F)no2)cc1N
InChIInChI=1S/C12H12F3N3O/c1-7-2-3-8(6-9(7)16)11-17-10(18-19-11)4-5-12(13,14)15/h2-3,6H,4-5,16H2,1H3
InChIKeyNRMCCIGDEXOQHL-UHFFFAOYSA-N
XLogP3.12
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-5-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 79953704
2-bromo-4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 79954732
5-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 79954394
ethane;2-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)aniline
CID 171813495
2-methyl-5-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 43103130
4,5-difluoro-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 79955016
2-fluoro-5-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 61392899
[4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]methanol
CID 138006249
4-methoxy-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 115411882
2-methyl-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)aniline
CID 28539900
2-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 81476100
4-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 61412594

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 2-methyl-5-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline (CID 79954570) is 2-methyl-5-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 2-methyl-5-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 2-methyl-5-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline is Cc1ccc(-c2nc(CCC(F)(F)F)no2)cc1N.
What is the InChIKey of 2-methyl-5-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is NRMCCIGDEXOQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O/c1-7-2-3-8(6-9(7)16)11-17-10(18-19-11)4-5-12(13,14)15/h2-3,6H,4-5,16H2,1H3.
What are the key properties of 2-methyl-5-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline?
2-methyl-5-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 271.24 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 79954570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).