ethyl 5-(3,3-difluorocyclohexyl)-1,3-oxazole-4-carboxylate

C12H15F2NO3 — CID 114226580

IUPACethyl 5-(3,3-difluorocyclohexyl)-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1ncoc1C1CCCC(F)(F)C1
InChIInChI=1S/C12H15F2NO3/c1-2-17-11(16)9-10(18-7-15-9)8-4-3-5-12(13,14)6-8/h7-8H,2-6H2,1H3
InChIKeyZEKYNUYDZIUIBB-UHFFFAOYSA-N
MW259.25 g/mol
LogP3.14
Rot. Bonds3

About ethyl 5-(3,3-difluorocyclohexyl)-1,3-oxazole-4-carboxylate

ethyl 5-(3,3-difluorocyclohexyl)-1,3-oxazole-4-carboxylate (PubChem CID 114226580) has the molecular formula C12H15F2NO3 and a molecular weight of 259.25 g/mol. Its IUPAC name is ethyl 5-(3,3-difluorocyclohexyl)-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3,3-difluorocyclohexyl)-1,3-oxazole-4-carboxylate
PubChem CID114226580
Molecular FormulaC12H15F2NO3
Molecular Weight259.25 g/mol
Exact Mass259.10
IUPAC Nameethyl 5-(3,3-difluorocyclohexyl)-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1ncoc1C1CCCC(F)(F)C1
InChIInChI=1S/C12H15F2NO3/c1-2-17-11(16)9-10(18-7-15-9)8-4-3-5-12(13,14)6-8/h7-8H,2-6H2,1H3
InChIKeyZEKYNUYDZIUIBB-UHFFFAOYSA-N
XLogP3.14
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3,3-difluorocyclohexyl)-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 5-(3,3-difluorocyclohexyl)-1,3-oxazole-4-carboxylate (CID 114226580) is ethyl 5-(3,3-difluorocyclohexyl)-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(3,3-difluorocyclohexyl)-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 5-(3,3-difluorocyclohexyl)-1,3-oxazole-4-carboxylate is CCOC(=O)c1ncoc1C1CCCC(F)(F)C1.
What is the InChIKey of ethyl 5-(3,3-difluorocyclohexyl)-1,3-oxazole-4-carboxylate?
The InChIKey is ZEKYNUYDZIUIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO3/c1-2-17-11(16)9-10(18-7-15-9)8-4-3-5-12(13,14)6-8/h7-8H,2-6H2,1H3.
What are the key properties of ethyl 5-(3,3-difluorocyclohexyl)-1,3-oxazole-4-carboxylate?
ethyl 5-(3,3-difluorocyclohexyl)-1,3-oxazole-4-carboxylate has a molecular weight of 259.25 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3,3-difluorocyclohexyl)-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 114226580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).