2-[(1S)-1-(5-fluoro-2-nitrophenoxy)ethyl]-5-phenyl-1,3,4-oxadiazole

C16H12FN3O4 — CID 7533782

IUPAC2-[(1S)-1-(5-fluoro-2-nitrophenoxy)ethyl]-5-phenyl-1,3,4-oxadiazole
SMILESC[C@H](Oc1cc(F)ccc1[N+](=O)[O-])c1nnc(-c2ccccc2)o1
InChIInChI=1S/C16H12FN3O4/c1-10(23-14-9-12(17)7-8-13(14)20(21)22)15-18-19-16(24-15)11-5-3-2-4-6-11/h2-10H,1H3/t10-/m0/s1
InChIKeyVRNSTGBJMJDUOR-JTQLQIEISA-N
MW329.29 g/mol
LogP3.92
Rot. Bonds5

About 2-[(1S)-1-(5-fluoro-2-nitrophenoxy)ethyl]-5-phenyl-1,3,4-oxadiazole

2-[(1S)-1-(5-fluoro-2-nitrophenoxy)ethyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 7533782) has the molecular formula C16H12FN3O4 and a molecular weight of 329.29 g/mol. Its IUPAC name is 2-[(1S)-1-(5-fluoro-2-nitrophenoxy)ethyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(1S)-1-(5-fluoro-2-nitrophenoxy)ethyl]-5-phenyl-1,3,4-oxadiazole
PubChem CID7533782
Molecular FormulaC16H12FN3O4
Molecular Weight329.29 g/mol
Exact Mass329.08
IUPAC Name2-[(1S)-1-(5-fluoro-2-nitrophenoxy)ethyl]-5-phenyl-1,3,4-oxadiazole
SMILESC[C@H](Oc1cc(F)ccc1[N+](=O)[O-])c1nnc(-c2ccccc2)o1
InChIInChI=1S/C16H12FN3O4/c1-10(23-14-9-12(17)7-8-13(14)20(21)22)15-18-19-16(24-15)11-5-3-2-4-6-11/h2-10H,1H3/t10-/m0/s1
InChIKeyVRNSTGBJMJDUOR-JTQLQIEISA-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-(4-fluorophenyl)-5-[(1R)-1-(2-nitrophenoxy)ethyl]-1,3,4-oxadiazole
CID 9415745
2-[(1R)-1-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 40517885
5-[(1S)-1-(5-fluoro-2-nitrophenoxy)ethyl]-3-methyl-1,2-oxazole
CID 125499615
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 4-methyl-3-nitrobenzoate
CID 7629844
2-[1-(2-bromo-4-fluorophenoxy)ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 78812108
2-(4-fluorophenyl)-5-(1-naphthalen-2-yloxyethyl)-1,3,4-oxadiazole
CID 43913145
1-[5-(3-methoxy-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 104784683
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-chloro-4-fluorobenzoate
CID 8937352
2-[(1R)-1-(2-chloro-4-nitrophenoxy)ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 8642986
2-(1-methoxyethyl)-5-phenyl-1,3,4-oxadiazole
CID 118528215
2-methyl-5-(4-nitro-3-propan-2-yloxyphenyl)-1,3,4-oxadiazole
CID 164530007
2-(4-methoxy-3-nitrophenyl)-5-phenyl-1,3,4-oxadiazole
CID 17359287

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(5-fluoro-2-nitrophenoxy)ethyl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[(1S)-1-(5-fluoro-2-nitrophenoxy)ethyl]-5-phenyl-1,3,4-oxadiazole (CID 7533782) is 2-[(1S)-1-(5-fluoro-2-nitrophenoxy)ethyl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(1S)-1-(5-fluoro-2-nitrophenoxy)ethyl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(1S)-1-(5-fluoro-2-nitrophenoxy)ethyl]-5-phenyl-1,3,4-oxadiazole is C[C@H](Oc1cc(F)ccc1[N+](=O)[O-])c1nnc(-c2ccccc2)o1.
What is the InChIKey of 2-[(1S)-1-(5-fluoro-2-nitrophenoxy)ethyl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is VRNSTGBJMJDUOR-JTQLQIEISA-N. The full InChI is InChI=1S/C16H12FN3O4/c1-10(23-14-9-12(17)7-8-13(14)20(21)22)15-18-19-16(24-15)11-5-3-2-4-6-11/h2-10H,1H3/t10-/m0/s1.
What are the key properties of 2-[(1S)-1-(5-fluoro-2-nitrophenoxy)ethyl]-5-phenyl-1,3,4-oxadiazole?
2-[(1S)-1-(5-fluoro-2-nitrophenoxy)ethyl]-5-phenyl-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-[(1S)-1-(5-fluoro-2-nitrophenoxy)ethyl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 7533782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).