ethyl 5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3-oxazole-4-carboxylate

C9H7F6NO3 — CID 103310905

IUPACethyl 5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1ncoc1C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H7F6NO3/c1-2-18-7(17)4-5(19-3-16-4)6(8(10,11)12)9(13,14)15/h3,6H,2H2,1H3
InChIKeyWQLZREVBJOMHIJ-UHFFFAOYSA-N
MW291.15 g/mol
LogP3.06
Rot. Bonds3

About ethyl 5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3-oxazole-4-carboxylate

ethyl 5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3-oxazole-4-carboxylate (PubChem CID 103310905) has the molecular formula C9H7F6NO3 and a molecular weight of 291.15 g/mol. Its IUPAC name is ethyl 5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3-oxazole-4-carboxylate
PubChem CID103310905
Molecular FormulaC9H7F6NO3
Molecular Weight291.15 g/mol
Exact Mass291.03
IUPAC Nameethyl 5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1ncoc1C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H7F6NO3/c1-2-18-7(17)4-5(19-3-16-4)6(8(10,11)12)9(13,14)15/h3,6H,2H2,1H3
InChIKeyWQLZREVBJOMHIJ-UHFFFAOYSA-N
XLogP3.06
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.15
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-Oxazolecarboxylic acid, 5-ethyl-, ethyl ester
CID 12214102
Ethyl 5-cyclopropyloxazole-4-carboxylate
CID 13496996
Ethyl 5-tert-butyl-1,3-oxazole-4-carboxylate
CID 21031491
5-(1,1-Dimethylethyl)-4-oxazolecarboxylic acid
CID 22055236
5-Ethyl-1,3-oxazole-4-carboxylic acid
CID 28064054
Ethyl 2-chloro-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate
CID 170720773
Ethyl 5-(trifluoromethyl)oxazole-4-carboxylate
CID 72212390
Ethyl 5-(difluoromethyl)oxazole-4-carboxylate
CID 138376798
Ethyl 2-methyl-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazole-4-carboxylate
CID 134908982
Ethyl 5-isopropyloxazole-4-carboxylate
CID 12214103
Ethyl 5-cyclobutyloxazole-4-carboxylate
CID 18983302
Ethyl 5-(3,3-difluorocyclobutyl)-1,3-oxazole-4-carboxylate
CID 156359998

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3-oxazole-4-carboxylate (CID 103310905) is ethyl 5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3-oxazole-4-carboxylate is CCOC(=O)c1ncoc1C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of ethyl 5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3-oxazole-4-carboxylate?
The InChIKey is WQLZREVBJOMHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F6NO3/c1-2-18-7(17)4-5(19-3-16-4)6(8(10,11)12)9(13,14)15/h3,6H,2H2,1H3.
What are the key properties of ethyl 5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3-oxazole-4-carboxylate?
ethyl 5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3-oxazole-4-carboxylate has a molecular weight of 291.15 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 103310905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).