ethyl 2-(4,4-difluorocyclohexyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylate

C13H15F4NO3 — CID 103199071

IUPACethyl 2-(4,4-difluorocyclohexyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1oc(C2CCC(F)(F)CC2)nc1C(F)F
InChIInChI=1S/C13H15F4NO3/c1-2-20-12(19)9-8(10(14)15)18-11(21-9)7-3-5-13(16,17)6-4-7/h7,10H,2-6H2,1H3
InChIKeyCYIKFLAOUKKCRT-UHFFFAOYSA-N
MW309.26 g/mol
LogP4.08
Rot. Bonds4

About ethyl 2-(4,4-difluorocyclohexyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylate

ethyl 2-(4,4-difluorocyclohexyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylate (PubChem CID 103199071) has the molecular formula C13H15F4NO3 and a molecular weight of 309.26 g/mol. Its IUPAC name is ethyl 2-(4,4-difluorocyclohexyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4,4-difluorocyclohexyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylate
PubChem CID103199071
Molecular FormulaC13H15F4NO3
Molecular Weight309.26 g/mol
Exact Mass309.10
IUPAC Nameethyl 2-(4,4-difluorocyclohexyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1oc(C2CCC(F)(F)CC2)nc1C(F)F
InChIInChI=1S/C13H15F4NO3/c1-2-20-12(19)9-8(10(14)15)18-11(21-9)7-3-5-13(16,17)6-4-7/h7,10H,2-6H2,1H3
InChIKeyCYIKFLAOUKKCRT-UHFFFAOYSA-N
XLogP4.08
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.26
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,4-difluorocyclohexyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylate?
The IUPAC name of ethyl 2-(4,4-difluorocyclohexyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylate (CID 103199071) is ethyl 2-(4,4-difluorocyclohexyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(4,4-difluorocyclohexyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylate?
The canonical SMILES for ethyl 2-(4,4-difluorocyclohexyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylate is CCOC(=O)c1oc(C2CCC(F)(F)CC2)nc1C(F)F.
What is the InChIKey of ethyl 2-(4,4-difluorocyclohexyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylate?
The InChIKey is CYIKFLAOUKKCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F4NO3/c1-2-20-12(19)9-8(10(14)15)18-11(21-9)7-3-5-13(16,17)6-4-7/h7,10H,2-6H2,1H3.
What are the key properties of ethyl 2-(4,4-difluorocyclohexyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylate?
ethyl 2-(4,4-difluorocyclohexyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylate has a molecular weight of 309.26 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,4-difluorocyclohexyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 103199071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).