3-(2-methylphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-amine

C17H14F3N3O — CID 91966320

IUPAC3-(2-methylphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-amine
SMILESCc1ccccc1-c1noc(NCc2ccccc2C(F)(F)F)n1
InChIInChI=1S/C17H14F3N3O/c1-11-6-2-4-8-13(11)15-22-16(24-23-15)21-10-12-7-3-5-9-14(12)17(18,19)20/h2-9H,10H2,1H3,(H,21,22,23)
InChIKeySKPHTOWJNJCFIG-UHFFFAOYSA-N
MW333.31 g/mol
LogP4.68
Rot. Bonds4

About 3-(2-methylphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-amine

3-(2-methylphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-amine (PubChem CID 91966320) has the molecular formula C17H14F3N3O and a molecular weight of 333.31 g/mol. Its IUPAC name is 3-(2-methylphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-amine.

Molecular Properties

Compound Name3-(2-methylphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-amine
PubChem CID91966320
Molecular FormulaC17H14F3N3O
Molecular Weight333.31 g/mol
Exact Mass333.11
IUPAC Name3-(2-methylphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-amine
SMILESCc1ccccc1-c1noc(NCc2ccccc2C(F)(F)F)n1
InChIInChI=1S/C17H14F3N3O/c1-11-6-2-4-8-13(11)15-22-16(24-23-15)21-10-12-7-3-5-9-14(12)17(18,19)20/h2-9H,10H2,1H3,(H,21,22,23)
InChIKeySKPHTOWJNJCFIG-UHFFFAOYSA-N
XLogP4.68
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,2,2-trifluoro-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 78914987
N-cyclopropyl-3-(2-methylphenyl)-1,2,4-oxadiazol-5-amine
CID 62595048
2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
CID 62880800
5-(2-aminopropan-2-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-amine;hydrochloride
CID 154918181
N-[[5-(2-methylphenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(trifluoromethyl)phenyl]methanamine
CID 53272583
[3-[2-(2-fluoropropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 117342084
(1S)-2,2-dimethyl-1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 93057373
5-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]-1,2-oxazole-3-carboxamide
CID 86166953
N-cyclohexyl-3-(2-methylphenyl)-1,2,4-oxadiazol-5-amine
CID 119027868
3,3-dimethyl-1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 63344942
2-methyl-4-N-[[2-(trifluoromethyl)phenyl]methyl]benzene-1,4-diamine
CID 62881302
2-[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 115080368

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-amine?
The IUPAC name of 3-(2-methylphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-amine (CID 91966320) is 3-(2-methylphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-amine.
What is the SMILES notation for 3-(2-methylphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-amine?
The canonical SMILES for 3-(2-methylphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-amine is Cc1ccccc1-c1noc(NCc2ccccc2C(F)(F)F)n1.
What is the InChIKey of 3-(2-methylphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-amine?
The InChIKey is SKPHTOWJNJCFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O/c1-11-6-2-4-8-13(11)15-22-16(24-23-15)21-10-12-7-3-5-9-14(12)17(18,19)20/h2-9H,10H2,1H3,(H,21,22,23).
What are the key properties of 3-(2-methylphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-amine?
3-(2-methylphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-amine has a molecular weight of 333.31 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-amine is sourced from PubChem (CID 91966320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).