ethane;ethyl 2-chloro-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate

C10H13ClF3NO3 — CID 170720772

IUPACethane;ethyl 2-chloro-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate
SMILESCC.CCOC(=O)c1nc(Cl)oc1CC(F)(F)F
InChIInChI=1S/C8H7ClF3NO3.C2H6/c1-2-15-6(14)5-4(3-8(10,11)12)16-7(9)13-5;1-2/h2-3H2,1H3;1-2H3
InChIKeyWYPBCXGDGQUOHS-UHFFFAOYSA-N
MW287.67 g/mol
LogP3.64
Rot. Bonds3

About ethane;ethyl 2-chloro-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate

ethane;ethyl 2-chloro-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate (PubChem CID 170720772) has the molecular formula C10H13ClF3NO3 and a molecular weight of 287.67 g/mol. Its IUPAC name is ethane;ethyl 2-chloro-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 2-chloro-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate
PubChem CID170720772
Molecular FormulaC10H13ClF3NO3
Molecular Weight287.67 g/mol
Exact Mass287.05
IUPAC Nameethane;ethyl 2-chloro-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate
SMILESCC.CCOC(=O)c1nc(Cl)oc1CC(F)(F)F
InChIInChI=1S/C8H7ClF3NO3.C2H6/c1-2-15-6(14)5-4(3-8(10,11)12)16-7(9)13-5;1-2/h2-3H2,1H3;1-2H3
InChIKeyWYPBCXGDGQUOHS-UHFFFAOYSA-N
XLogP3.64
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.67
LogP ≤ 53.64
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-tert-butyl-1,3-oxazole-4-carboxylate
CID 21031491
Ethyl 2-chloro-5-methyl-1,3-oxazole-4-carboxylate
CID 66524335
Ethyl 2-chloro-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate
CID 170720773
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-(1-fluoropropyl)-2-methyl-1,3-oxazole-4-carboxylate
CID 90956075
4-(Chloromethoxymethyl)-5-ethyl-2-(trifluoromethyl)-1,3-oxazole
CID 141095168
Ethyl 2-amino-5-(2-fluoroethyl)-1,3-oxazole-4-carboxylate
CID 170720274
Ethyl 2-amino-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate
CID 170720307
Ethyl 2-chloro-5-(2-fluoroethyl)-1,3-oxazole-4-carboxylate
CID 170720426
Ethyl 5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate
CID 61633474

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-chloro-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate?
The IUPAC name of ethane;ethyl 2-chloro-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate (CID 170720772) is ethane;ethyl 2-chloro-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethane;ethyl 2-chloro-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethane;ethyl 2-chloro-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate is CC.CCOC(=O)c1nc(Cl)oc1CC(F)(F)F.
What is the InChIKey of ethane;ethyl 2-chloro-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate?
The InChIKey is WYPBCXGDGQUOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClF3NO3.C2H6/c1-2-15-6(14)5-4(3-8(10,11)12)16-7(9)13-5;1-2/h2-3H2,1H3;1-2H3.
What are the key properties of ethane;ethyl 2-chloro-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate?
ethane;ethyl 2-chloro-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate has a molecular weight of 287.67 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-chloro-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 170720772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).