2-(4-fluorophenyl)-5-[(1R)-1-(2-nitrophenoxy)ethyl]-1,3,4-oxadiazole

C16H12FN3O4 — CID 9415745

IUPAC2-(4-fluorophenyl)-5-[(1R)-1-(2-nitrophenoxy)ethyl]-1,3,4-oxadiazole
SMILESC[C@@H](Oc1ccccc1[N+](=O)[O-])c1nnc(-c2ccc(F)cc2)o1
InChIInChI=1S/C16H12FN3O4/c1-10(23-14-5-3-2-4-13(14)20(21)22)15-18-19-16(24-15)11-6-8-12(17)9-7-11/h2-10H,1H3/t10-/m1/s1
InChIKeyYTYODCWYBDUMDO-SNVBAGLBSA-N
MW329.29 g/mol
LogP3.92
Rot. Bonds5

About 2-(4-fluorophenyl)-5-[(1R)-1-(2-nitrophenoxy)ethyl]-1,3,4-oxadiazole

2-(4-fluorophenyl)-5-[(1R)-1-(2-nitrophenoxy)ethyl]-1,3,4-oxadiazole (PubChem CID 9415745) has the molecular formula C16H12FN3O4 and a molecular weight of 329.29 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[(1R)-1-(2-nitrophenoxy)ethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-[(1R)-1-(2-nitrophenoxy)ethyl]-1,3,4-oxadiazole
PubChem CID9415745
Molecular FormulaC16H12FN3O4
Molecular Weight329.29 g/mol
Exact Mass329.08
IUPAC Name2-(4-fluorophenyl)-5-[(1R)-1-(2-nitrophenoxy)ethyl]-1,3,4-oxadiazole
SMILESC[C@@H](Oc1ccccc1[N+](=O)[O-])c1nnc(-c2ccc(F)cc2)o1
InChIInChI=1S/C16H12FN3O4/c1-10(23-14-5-3-2-4-13(14)20(21)22)15-18-19-16(24-15)11-6-8-12(17)9-7-11/h2-10H,1H3/t10-/m1/s1
InChIKeyYTYODCWYBDUMDO-SNVBAGLBSA-N
XLogP3.92
TPSA91.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.29
LogP ≤ 53.92
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

2-[(1S)-1-(5-fluoro-2-nitrophenoxy)ethyl]-5-phenyl-1,3,4-oxadiazole
CID 7533782
2-[(1R)-1-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 40517885
2-(4-fluorophenyl)-5-(1-naphthalen-2-yloxyethyl)-1,3,4-oxadiazole
CID 43913145
2-[(1R)-1-(2-chloro-4-nitrophenoxy)ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 8642986
2-[1-(2-bromo-4-fluorophenoxy)ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 78812108
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(4-fluorophenoxy)acetate
CID 8601374
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-methoxybenzoate
CID 9414550
1-[5-(3-methoxy-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 104784683
[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-chlorobenzoate
CID 9412590
[(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-phenylprop-2-enoate
CID 9415384
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 4-methyl-3-nitrobenzoate
CID 7629844
N-[2-(2-fluorophenoxy)ethyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 46631012

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-[(1R)-1-(2-nitrophenoxy)ethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-fluorophenyl)-5-[(1R)-1-(2-nitrophenoxy)ethyl]-1,3,4-oxadiazole (CID 9415745) is 2-(4-fluorophenyl)-5-[(1R)-1-(2-nitrophenoxy)ethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-fluorophenyl)-5-[(1R)-1-(2-nitrophenoxy)ethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-fluorophenyl)-5-[(1R)-1-(2-nitrophenoxy)ethyl]-1,3,4-oxadiazole is C[C@@H](Oc1ccccc1[N+](=O)[O-])c1nnc(-c2ccc(F)cc2)o1.
What is the InChIKey of 2-(4-fluorophenyl)-5-[(1R)-1-(2-nitrophenoxy)ethyl]-1,3,4-oxadiazole?
The InChIKey is YTYODCWYBDUMDO-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H12FN3O4/c1-10(23-14-5-3-2-4-13(14)20(21)22)15-18-19-16(24-15)11-6-8-12(17)9-7-11/h2-10H,1H3/t10-/m1/s1.
What are the key properties of 2-(4-fluorophenyl)-5-[(1R)-1-(2-nitrophenoxy)ethyl]-1,3,4-oxadiazole?
2-(4-fluorophenyl)-5-[(1R)-1-(2-nitrophenoxy)ethyl]-1,3,4-oxadiazole has a molecular weight of 329.29 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-[(1R)-1-(2-nitrophenoxy)ethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 9415745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).