ethyl 3-(2,2-difluoroethyl)-1,2-oxazole-4-carboxylate

C8H9F2NO3 — CID 154642707

IUPACethyl 3-(2,2-difluoroethyl)-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1conc1CC(F)F
InChIInChI=1S/C8H9F2NO3/c1-2-13-8(12)5-4-14-11-6(5)3-7(9)10/h4,7H,2-3H2,1H3
InChIKeyDQJKTXLNLFUDIF-UHFFFAOYSA-N
MW205.16 g/mol
LogP1.66
Rot. Bonds4

About ethyl 3-(2,2-difluoroethyl)-1,2-oxazole-4-carboxylate

ethyl 3-(2,2-difluoroethyl)-1,2-oxazole-4-carboxylate (PubChem CID 154642707) has the molecular formula C8H9F2NO3 and a molecular weight of 205.16 g/mol. Its IUPAC name is ethyl 3-(2,2-difluoroethyl)-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2,2-difluoroethyl)-1,2-oxazole-4-carboxylate
PubChem CID154642707
Molecular FormulaC8H9F2NO3
Molecular Weight205.16 g/mol
Exact Mass205.06
IUPAC Nameethyl 3-(2,2-difluoroethyl)-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1conc1CC(F)F
InChIInChI=1S/C8H9F2NO3/c1-2-13-8(12)5-4-14-11-6(5)3-7(9)10/h4,7H,2-3H2,1H3
InChIKeyDQJKTXLNLFUDIF-UHFFFAOYSA-N
XLogP1.66
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.16
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(methoxymethyl)-1,2-oxazole-4-carboxylate
CID 168845716
ethyl 3-(2-methoxyethyl)-1,2-oxazole-4-carboxylate
CID 168852129
ethyl 3-(2-oxoethyl)-1,2-oxazole-4-carboxylate
CID 154642732
ethyl 3-(2-fluoropropan-2-yl)-1,2-oxazole-4-carboxylate
CID 154642728
3-O-tert-butyl 4-O-ethyl 1,2-oxazole-3,4-dicarboxylate
CID 54184374
ethyl 3-phenyl-1,2-oxazole-4-carboxylate
CID 871048
ethyl 3-[(R)-hydroxy(phenyl)methyl]-1,2-oxazole-4-carboxylate
CID 125265673
ethyl 3-(4-ethylphenyl)-1,2-oxazole-4-carboxylate
CID 867446
ethyl 6-(2,2-difluoroethoxy)-2-methylpyridine-3-carboxylate
CID 87426994
ethyl 3-[3-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxylate
CID 23465079
ethyl 3-amino-1-(2,2-difluoroethyl)pyrazole-4-carboxylate
CID 97298350
ethyl 3-(difluoromethyl)-6-oxo-1H-pyridazine-5-carboxylate
CID 135201369

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,2-difluoroethyl)-1,2-oxazole-4-carboxylate?
The IUPAC name of ethyl 3-(2,2-difluoroethyl)-1,2-oxazole-4-carboxylate (CID 154642707) is ethyl 3-(2,2-difluoroethyl)-1,2-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 3-(2,2-difluoroethyl)-1,2-oxazole-4-carboxylate?
The canonical SMILES for ethyl 3-(2,2-difluoroethyl)-1,2-oxazole-4-carboxylate is CCOC(=O)c1conc1CC(F)F.
What is the InChIKey of ethyl 3-(2,2-difluoroethyl)-1,2-oxazole-4-carboxylate?
The InChIKey is DQJKTXLNLFUDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2NO3/c1-2-13-8(12)5-4-14-11-6(5)3-7(9)10/h4,7H,2-3H2,1H3.
What are the key properties of ethyl 3-(2,2-difluoroethyl)-1,2-oxazole-4-carboxylate?
ethyl 3-(2,2-difluoroethyl)-1,2-oxazole-4-carboxylate has a molecular weight of 205.16 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,2-difluoroethyl)-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 154642707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).