dimethyl 2-(4,4-difluorocyclohexyl)-1,3-oxazole-4,5-dicarboxylate

C13H15F2NO5 — CID 102953691

IUPACdimethyl 2-(4,4-difluorocyclohexyl)-1,3-oxazole-4,5-dicarboxylate
SMILESCOC(=O)c1nc(C2CCC(F)(F)CC2)oc1C(=O)OC
InChIInChI=1S/C13H15F2NO5/c1-19-11(17)8-9(12(18)20-2)21-10(16-8)7-3-5-13(14,15)6-4-7/h7H,3-6H2,1-2H3
InChIKeyHVTORJFYVFJPHR-UHFFFAOYSA-N
MW303.26 g/mol
LogP2.54
Rot. Bonds3

About dimethyl 2-(4,4-difluorocyclohexyl)-1,3-oxazole-4,5-dicarboxylate

dimethyl 2-(4,4-difluorocyclohexyl)-1,3-oxazole-4,5-dicarboxylate (PubChem CID 102953691) has the molecular formula C13H15F2NO5 and a molecular weight of 303.26 g/mol. Its IUPAC name is dimethyl 2-(4,4-difluorocyclohexyl)-1,3-oxazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(4,4-difluorocyclohexyl)-1,3-oxazole-4,5-dicarboxylate
PubChem CID102953691
Molecular FormulaC13H15F2NO5
Molecular Weight303.26 g/mol
Exact Mass303.09
IUPAC Namedimethyl 2-(4,4-difluorocyclohexyl)-1,3-oxazole-4,5-dicarboxylate
SMILESCOC(=O)c1nc(C2CCC(F)(F)CC2)oc1C(=O)OC
InChIInChI=1S/C13H15F2NO5/c1-19-11(17)8-9(12(18)20-2)21-10(16-8)7-3-5-13(14,15)6-4-7/h7H,3-6H2,1-2H3
InChIKeyHVTORJFYVFJPHR-UHFFFAOYSA-N
XLogP2.54
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.26
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(4,4-difluorocyclohexyl)-1,3-oxazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-(4,4-difluorocyclohexyl)-1,3-oxazole-4,5-dicarboxylate (CID 102953691) is dimethyl 2-(4,4-difluorocyclohexyl)-1,3-oxazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-(4,4-difluorocyclohexyl)-1,3-oxazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-(4,4-difluorocyclohexyl)-1,3-oxazole-4,5-dicarboxylate is COC(=O)c1nc(C2CCC(F)(F)CC2)oc1C(=O)OC.
What is the InChIKey of dimethyl 2-(4,4-difluorocyclohexyl)-1,3-oxazole-4,5-dicarboxylate?
The InChIKey is HVTORJFYVFJPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO5/c1-19-11(17)8-9(12(18)20-2)21-10(16-8)7-3-5-13(14,15)6-4-7/h7H,3-6H2,1-2H3.
What are the key properties of dimethyl 2-(4,4-difluorocyclohexyl)-1,3-oxazole-4,5-dicarboxylate?
dimethyl 2-(4,4-difluorocyclohexyl)-1,3-oxazole-4,5-dicarboxylate has a molecular weight of 303.26 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(4,4-difluorocyclohexyl)-1,3-oxazole-4,5-dicarboxylate is sourced from PubChem (CID 102953691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).