3-(3-methylphenyl)-5-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-1,2,4-oxadiazole

C17H12F3N3O4 — CID 60586193

IUPAC3-(3-methylphenyl)-5-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-1,2,4-oxadiazole
SMILESCc1cccc(-c2noc(COc3ccc([N+](=O)[O-])cc3C(F)(F)F)n2)c1
InChIInChI=1S/C17H12F3N3O4/c1-10-3-2-4-11(7-10)16-21-15(27-22-16)9-26-14-6-5-12(23(24)25)8-13(14)17(18,19)20/h2-8H,9H2,1H3
InChIKeyXDYOHUODSDZNHD-UHFFFAOYSA-N
MW379.29 g/mol
LogP4.55
Rot. Bonds5

About 3-(3-methylphenyl)-5-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-1,2,4-oxadiazole

3-(3-methylphenyl)-5-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-1,2,4-oxadiazole (PubChem CID 60586193) has the molecular formula C17H12F3N3O4 and a molecular weight of 379.29 g/mol. Its IUPAC name is 3-(3-methylphenyl)-5-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-methylphenyl)-5-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-1,2,4-oxadiazole
PubChem CID60586193
Molecular FormulaC17H12F3N3O4
Molecular Weight379.29 g/mol
Exact Mass379.08
IUPAC Name3-(3-methylphenyl)-5-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-1,2,4-oxadiazole
SMILESCc1cccc(-c2noc(COc3ccc([N+](=O)[O-])cc3C(F)(F)F)n2)c1
InChIInChI=1S/C17H12F3N3O4/c1-10-3-2-4-11(7-10)16-21-15(27-22-16)9-26-14-6-5-12(23(24)25)8-13(14)17(18,19)20/h2-8H,9H2,1H3
InChIKeyXDYOHUODSDZNHD-UHFFFAOYSA-N
XLogP4.55
TPSA91.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.29
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3-methylphenyl)-5-[(2-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 19657964
5-[(2,4-dimethylphenoxy)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 876326
3-benzyl-5-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-1,2,4-oxadiazole
CID 47771929
5-[(2-chlorophenoxy)methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 973552
N-ethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzenesulfonamide
CID 8874504
2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde
CID 30029122
5-(2,4-dinitrophenyl)-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 8895313
3-(3-bromophenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 2992554
3-(4-methylphenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 974907
3-(3-methylphenyl)-5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-oxadiazole
CID 123909858
N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-nitrophenyl)acetamide
CID 8836810
N-(2-methoxy-5-nitrophenyl)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38140179

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)-5-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-methylphenyl)-5-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-1,2,4-oxadiazole (CID 60586193) is 3-(3-methylphenyl)-5-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-methylphenyl)-5-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-methylphenyl)-5-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-1,2,4-oxadiazole is Cc1cccc(-c2noc(COc3ccc([N+](=O)[O-])cc3C(F)(F)F)n2)c1.
What is the InChIKey of 3-(3-methylphenyl)-5-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-1,2,4-oxadiazole?
The InChIKey is XDYOHUODSDZNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O4/c1-10-3-2-4-11(7-10)16-21-15(27-22-16)9-26-14-6-5-12(23(24)25)8-13(14)17(18,19)20/h2-8H,9H2,1H3.
What are the key properties of 3-(3-methylphenyl)-5-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-1,2,4-oxadiazole?
3-(3-methylphenyl)-5-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-1,2,4-oxadiazole has a molecular weight of 379.29 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-5-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 60586193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).