ethyl 5-(4-bromo-2,6-difluorophenyl)-1,3,4-oxadiazole-2-carboxylate

C11H7BrF2N2O3 — CID 112619311

IUPACethyl 5-(4-bromo-2,6-difluorophenyl)-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(-c2c(F)cc(Br)cc2F)o1
InChIInChI=1S/C11H7BrF2N2O3/c1-2-18-11(17)10-16-15-9(19-10)8-6(13)3-5(12)4-7(8)14/h3-4H,2H2,1H3
InChIKeyFGZBSWRQUQRUFS-UHFFFAOYSA-N
MW333.09 g/mol
LogP2.95
Rot. Bonds3

About ethyl 5-(4-bromo-2,6-difluorophenyl)-1,3,4-oxadiazole-2-carboxylate

ethyl 5-(4-bromo-2,6-difluorophenyl)-1,3,4-oxadiazole-2-carboxylate (PubChem CID 112619311) has the molecular formula C11H7BrF2N2O3 and a molecular weight of 333.09 g/mol. Its IUPAC name is ethyl 5-(4-bromo-2,6-difluorophenyl)-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-bromo-2,6-difluorophenyl)-1,3,4-oxadiazole-2-carboxylate
PubChem CID112619311
Molecular FormulaC11H7BrF2N2O3
Molecular Weight333.09 g/mol
Exact Mass331.96
IUPAC Nameethyl 5-(4-bromo-2,6-difluorophenyl)-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(-c2c(F)cc(Br)cc2F)o1
InChIInChI=1S/C11H7BrF2N2O3/c1-2-18-11(17)10-16-15-9(19-10)8-6(13)3-5(12)4-7(8)14/h3-4H,2H2,1H3
InChIKeyFGZBSWRQUQRUFS-UHFFFAOYSA-N
XLogP2.95
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.09
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(4-bromo-2,6-difluorophenyl)-4-ethyl-1,3-oxazole-5-carboxylate
CID 104842772
ethyl 5-(2-bromo-4-fluorophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619275
ethyl 5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619253
ethyl 5-(5-bromothiophen-2-yl)-1,3,4-oxadiazole-2-carboxylate
CID 112685416
ethyl 5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 115960759
ethyl 5-(2-chloro-4-fluorophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112685436
ethyl 5-(5-methyl-1,3-oxazol-2-yl)-1,3,4-oxadiazole-2-carboxylate
CID 177312454
ethyl 5-bromo-7-fluoro-1-benzofuran-2-carboxylate
CID 70977027
ethyl 5-(4-aminophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 70211595
ethyl 5-(4-ethylphenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112685410
ethyl 5-(3-fluoro-5-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 115960745
ethyl 5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxylate
CID 2815834

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-bromo-2,6-difluorophenyl)-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of ethyl 5-(4-bromo-2,6-difluorophenyl)-1,3,4-oxadiazole-2-carboxylate (CID 112619311) is ethyl 5-(4-bromo-2,6-difluorophenyl)-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-(4-bromo-2,6-difluorophenyl)-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-(4-bromo-2,6-difluorophenyl)-1,3,4-oxadiazole-2-carboxylate is CCOC(=O)c1nnc(-c2c(F)cc(Br)cc2F)o1.
What is the InChIKey of ethyl 5-(4-bromo-2,6-difluorophenyl)-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is FGZBSWRQUQRUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF2N2O3/c1-2-18-11(17)10-16-15-9(19-10)8-6(13)3-5(12)4-7(8)14/h3-4H,2H2,1H3.
What are the key properties of ethyl 5-(4-bromo-2,6-difluorophenyl)-1,3,4-oxadiazole-2-carboxylate?
ethyl 5-(4-bromo-2,6-difluorophenyl)-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 333.09 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-bromo-2,6-difluorophenyl)-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 112619311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).