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

C12H9F2NO3 — CID 138974793

IUPACethyl 4-(2,6-difluorophenyl)-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1ocnc1-c1c(F)cccc1F
InChIInChI=1S/C12H9F2NO3/c1-2-17-12(16)11-10(15-6-18-11)9-7(13)4-3-5-8(9)14/h3-6H,2H2,1H3
InChIKeyNSNJOGPSQPIFFX-UHFFFAOYSA-N
MW253.20 g/mol
LogP2.80
Rot. Bonds3

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

ethyl 4-(2,6-difluorophenyl)-1,3-oxazole-5-carboxylate (PubChem CID 138974793) has the molecular formula C12H9F2NO3 and a molecular weight of 253.20 g/mol. Its IUPAC name is ethyl 4-(2,6-difluorophenyl)-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,6-difluorophenyl)-1,3-oxazole-5-carboxylate
PubChem CID138974793
Molecular FormulaC12H9F2NO3
Molecular Weight253.20 g/mol
Exact Mass253.06
IUPAC Nameethyl 4-(2,6-difluorophenyl)-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1ocnc1-c1c(F)cccc1F
InChIInChI=1S/C12H9F2NO3/c1-2-17-12(16)11-10(15-6-18-11)9-7(13)4-3-5-8(9)14/h3-6H,2H2,1H3
InChIKeyNSNJOGPSQPIFFX-UHFFFAOYSA-N
XLogP2.80
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.20
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,6-difluorophenyl)-1,3-oxazole-5-carboxylate?
The IUPAC name of ethyl 4-(2,6-difluorophenyl)-1,3-oxazole-5-carboxylate (CID 138974793) is ethyl 4-(2,6-difluorophenyl)-1,3-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 4-(2,6-difluorophenyl)-1,3-oxazole-5-carboxylate?
The canonical SMILES for ethyl 4-(2,6-difluorophenyl)-1,3-oxazole-5-carboxylate is CCOC(=O)c1ocnc1-c1c(F)cccc1F.
What is the InChIKey of ethyl 4-(2,6-difluorophenyl)-1,3-oxazole-5-carboxylate?
The InChIKey is NSNJOGPSQPIFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2NO3/c1-2-17-12(16)11-10(15-6-18-11)9-7(13)4-3-5-8(9)14/h3-6H,2H2,1H3.
What are the key properties of ethyl 4-(2,6-difluorophenyl)-1,3-oxazole-5-carboxylate?
ethyl 4-(2,6-difluorophenyl)-1,3-oxazole-5-carboxylate has a molecular weight of 253.20 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,6-difluorophenyl)-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 138974793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).