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

C17H12F3N3O4 — CID 47771929

IUPAC3-benzyl-5-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(OCc2nc(Cc3ccccc3)no2)c(C(F)(F)F)c1
InChIInChI=1S/C17H12F3N3O4/c18-17(19,20)13-9-12(23(24)25)6-7-14(13)26-10-16-21-15(22-27-16)8-11-4-2-1-3-5-11/h1-7,9H,8,10H2
InChIKeyQYLMNCIJSMKLCR-UHFFFAOYSA-N
MW379.29 g/mol
LogP4.17
Rot. Bonds6

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

3-benzyl-5-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-1,2,4-oxadiazole (PubChem CID 47771929) has the molecular formula C17H12F3N3O4 and a molecular weight of 379.29 g/mol. Its IUPAC name is 3-benzyl-5-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-benzyl-5-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-1,2,4-oxadiazole
PubChem CID47771929
Molecular FormulaC17H12F3N3O4
Molecular Weight379.29 g/mol
Exact Mass379.08
IUPAC Name3-benzyl-5-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(OCc2nc(Cc3ccccc3)no2)c(C(F)(F)F)c1
InChIInChI=1S/C17H12F3N3O4/c18-17(19,20)13-9-12(23(24)25)6-7-14(13)26-10-16-21-15(22-27-16)8-11-4-2-1-3-5-11/h1-7,9H,8,10H2
InChIKeyQYLMNCIJSMKLCR-UHFFFAOYSA-N
XLogP4.17
TPSA91.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.29
LogP ≤ 54.17
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-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-1,2,4-oxadiazole
CID 60586193
3-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]benzonitrile
CID 60586377
4-nitro-2-(trifluoromethyl)-1-(1,1,1-trifluoro-3-phenylpropan-2-yl)oxybenzene
CID 175518362
1-[2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]-5-nitrophenyl]ethanone
CID 115774346
2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-5-nitrobenzaldehyde
CID 47364655
3-[(2-chloro-4-nitrophenoxy)methyl]-5-ethyl-1,2,4-oxadiazole
CID 47364532
N-methyl-1-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-3-(trifluoromethyl)phenyl]methanamine
CID 63319579
5-[(2-fluoro-4-nitrophenoxy)methyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 47214141
2-methyl-1-[2-methyl-4-[[3-[(4-nitrophenyl)methyl]-1,2,4-oxadiazol-5-yl]methoxy]phenyl]prop-2-en-1-one
CID 46179704
1-(cyclopropylmethoxy)-4-nitro-2-(trifluoromethyl)benzene
CID 10563340
[5-nitro-2-[(5-propyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanamine
CID 61495645
2-(2,3-dimethoxyphenyl)-4-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole
CID 60586449

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-benzyl-5-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-1,2,4-oxadiazole (CID 47771929) is 3-benzyl-5-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-benzyl-5-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-benzyl-5-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-1,2,4-oxadiazole is O=[N+]([O-])c1ccc(OCc2nc(Cc3ccccc3)no2)c(C(F)(F)F)c1.
What is the InChIKey of 3-benzyl-5-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-1,2,4-oxadiazole?
The InChIKey is QYLMNCIJSMKLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O4/c18-17(19,20)13-9-12(23(24)25)6-7-14(13)26-10-16-21-15(22-27-16)8-11-4-2-1-3-5-11/h1-7,9H,8,10H2.
What are the key properties of 3-benzyl-5-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-1,2,4-oxadiazole?
3-benzyl-5-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-1,2,4-oxadiazole has a molecular weight of 379.29 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 47771929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).