2-(2,3-difluoro-6-nitrophenyl)-5-(2-fluoro-4-methoxyphenyl)-1,3,4-oxadiazole

C15H8F3N3O4 — CID 45277101

IUPAC2-(2,3-difluoro-6-nitrophenyl)-5-(2-fluoro-4-methoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(-c3c([N+](=O)[O-])ccc(F)c3F)o2)c(F)c1
InChIInChI=1S/C15H8F3N3O4/c1-24-7-2-3-8(10(17)6-7)14-19-20-15(25-14)12-11(21(22)23)5-4-9(16)13(12)18/h2-6H,1H3
InChIKeyJPDMEVRSFLPTSW-UHFFFAOYSA-N
MW351.24 g/mol
LogP3.74
Rot. Bonds4

About 2-(2,3-difluoro-6-nitrophenyl)-5-(2-fluoro-4-methoxyphenyl)-1,3,4-oxadiazole

2-(2,3-difluoro-6-nitrophenyl)-5-(2-fluoro-4-methoxyphenyl)-1,3,4-oxadiazole (PubChem CID 45277101) has the molecular formula C15H8F3N3O4 and a molecular weight of 351.24 g/mol. Its IUPAC name is 2-(2,3-difluoro-6-nitrophenyl)-5-(2-fluoro-4-methoxyphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2,3-difluoro-6-nitrophenyl)-5-(2-fluoro-4-methoxyphenyl)-1,3,4-oxadiazole
PubChem CID45277101
Molecular FormulaC15H8F3N3O4
Molecular Weight351.24 g/mol
Exact Mass351.05
IUPAC Name2-(2,3-difluoro-6-nitrophenyl)-5-(2-fluoro-4-methoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(-c3c([N+](=O)[O-])ccc(F)c3F)o2)c(F)c1
InChIInChI=1S/C15H8F3N3O4/c1-24-7-2-3-8(10(17)6-7)14-19-20-15(25-14)12-11(21(22)23)5-4-9(16)13(12)18/h2-6H,1H3
InChIKeyJPDMEVRSFLPTSW-UHFFFAOYSA-N
XLogP3.74
TPSA91.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 53.74
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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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-difluoro-6-nitrophenyl)-5-(2-fluoro-4-methoxyphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(2,3-difluoro-6-nitrophenyl)-5-(2-fluoro-4-methoxyphenyl)-1,3,4-oxadiazole (CID 45277101) is 2-(2,3-difluoro-6-nitrophenyl)-5-(2-fluoro-4-methoxyphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2,3-difluoro-6-nitrophenyl)-5-(2-fluoro-4-methoxyphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(2,3-difluoro-6-nitrophenyl)-5-(2-fluoro-4-methoxyphenyl)-1,3,4-oxadiazole is COc1ccc(-c2nnc(-c3c([N+](=O)[O-])ccc(F)c3F)o2)c(F)c1.
What is the InChIKey of 2-(2,3-difluoro-6-nitrophenyl)-5-(2-fluoro-4-methoxyphenyl)-1,3,4-oxadiazole?
The InChIKey is JPDMEVRSFLPTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F3N3O4/c1-24-7-2-3-8(10(17)6-7)14-19-20-15(25-14)12-11(21(22)23)5-4-9(16)13(12)18/h2-6H,1H3.
What are the key properties of 2-(2,3-difluoro-6-nitrophenyl)-5-(2-fluoro-4-methoxyphenyl)-1,3,4-oxadiazole?
2-(2,3-difluoro-6-nitrophenyl)-5-(2-fluoro-4-methoxyphenyl)-1,3,4-oxadiazole has a molecular weight of 351.24 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-difluoro-6-nitrophenyl)-5-(2-fluoro-4-methoxyphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 45277101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).