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

C12H10F3N3O4 — CID 84600287

IUPAC2-ethyl-5-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]-1,3,4-oxadiazole
SMILESCCc1nnc(COc2ccc(C(F)(F)F)cc2[N+](=O)[O-])o1
InChIInChI=1S/C12H10F3N3O4/c1-2-10-16-17-11(22-10)6-21-9-4-3-7(12(13,14)15)5-8(9)18(19)20/h3-5H,2,6H2,1H3
InChIKeyPYGHXSMOZFBSHJ-UHFFFAOYSA-N
MW317.22 g/mol
LogP3.14
Rot. Bonds5

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

2-ethyl-5-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]-1,3,4-oxadiazole (PubChem CID 84600287) has the molecular formula C12H10F3N3O4 and a molecular weight of 317.22 g/mol. Its IUPAC name is 2-ethyl-5-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-ethyl-5-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]-1,3,4-oxadiazole
PubChem CID84600287
Molecular FormulaC12H10F3N3O4
Molecular Weight317.22 g/mol
Exact Mass317.06
IUPAC Name2-ethyl-5-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]-1,3,4-oxadiazole
SMILESCCc1nnc(COc2ccc(C(F)(F)F)cc2[N+](=O)[O-])o1
InChIInChI=1S/C12H10F3N3O4/c1-2-10-16-17-11(22-10)6-21-9-4-3-7(12(13,14)15)5-8(9)18(19)20/h3-5H,2,6H2,1H3
InChIKeyPYGHXSMOZFBSHJ-UHFFFAOYSA-N
XLogP3.14
TPSA91.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.22
LogP ≤ 53.14
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

ethyl [2-nitro-4-(trifluoromethyl)phenyl] carbonate
CID 30329
5-nitro-2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]-1H-imidazole
CID 88831829
2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]oxirane
CID 82007824
(1S)-1-[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methoxy]-5-nitrophenyl]ethanol
CID 104890472
2-methyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]propan-1-amine
CID 82000597
3-[2-nitro-4-(trifluoromethyl)phenoxy]propanenitrile
CID 82000446
4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methoxy]-3-(trifluoromethyl)benzonitrile
CID 115467823
1-[2-[2-nitro-4-(trifluoromethyl)phenoxy]ethyl]pyrazole
CID 86788095
2-nitro-1-propyl-4-(trifluoromethyl)benzene
CID 20760273
2-[2-nitro-4-(trifluoromethyl)phenoxy]propanamide
CID 82000895
2-[(4-methoxy-2-nitrophenoxy)methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 26035873
2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]prop-2-en-1-amine
CID 103067417

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-ethyl-5-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]-1,3,4-oxadiazole (CID 84600287) is 2-ethyl-5-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-ethyl-5-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-ethyl-5-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]-1,3,4-oxadiazole is CCc1nnc(COc2ccc(C(F)(F)F)cc2[N+](=O)[O-])o1.
What is the InChIKey of 2-ethyl-5-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]-1,3,4-oxadiazole?
The InChIKey is PYGHXSMOZFBSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O4/c1-2-10-16-17-11(22-10)6-21-9-4-3-7(12(13,14)15)5-8(9)18(19)20/h3-5H,2,6H2,1H3.
What are the key properties of 2-ethyl-5-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]-1,3,4-oxadiazole?
2-ethyl-5-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]-1,3,4-oxadiazole has a molecular weight of 317.22 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 84600287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).