ethyl 4-(cyclohexen-1-ylmethyl)-2-(trifluoromethyl)-1,3-oxazole-5-carboxylate

C14H16F3NO3 — CID 56930140

IUPACethyl 4-(cyclohexen-1-ylmethyl)-2-(trifluoromethyl)-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1oc(C(F)(F)F)nc1CC1=CCCCC1
InChIInChI=1S/C14H16F3NO3/c1-2-20-12(19)11-10(8-9-6-4-3-5-7-9)18-13(21-11)14(15,16)17/h6H,2-5,7-8H2,1H3
InChIKeyPSJDAWKRXDIVDF-UHFFFAOYSA-N
MW303.28 g/mol
LogP3.91
Rot. Bonds4

About ethyl 4-(cyclohexen-1-ylmethyl)-2-(trifluoromethyl)-1,3-oxazole-5-carboxylate

ethyl 4-(cyclohexen-1-ylmethyl)-2-(trifluoromethyl)-1,3-oxazole-5-carboxylate (PubChem CID 56930140) has the molecular formula C14H16F3NO3 and a molecular weight of 303.28 g/mol. Its IUPAC name is ethyl 4-(cyclohexen-1-ylmethyl)-2-(trifluoromethyl)-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(cyclohexen-1-ylmethyl)-2-(trifluoromethyl)-1,3-oxazole-5-carboxylate
PubChem CID56930140
Molecular FormulaC14H16F3NO3
Molecular Weight303.28 g/mol
Exact Mass303.11
IUPAC Nameethyl 4-(cyclohexen-1-ylmethyl)-2-(trifluoromethyl)-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1oc(C(F)(F)F)nc1CC1=CCCCC1
InChIInChI=1S/C14H16F3NO3/c1-2-20-12(19)11-10(8-9-6-4-3-5-7-9)18-13(21-11)14(15,16)17/h6H,2-5,7-8H2,1H3
InChIKeyPSJDAWKRXDIVDF-UHFFFAOYSA-N
XLogP3.91
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(cyclohexen-1-ylmethyl)-2-(trifluoromethyl)-1,3-oxazole-5-carboxylate?
The IUPAC name of ethyl 4-(cyclohexen-1-ylmethyl)-2-(trifluoromethyl)-1,3-oxazole-5-carboxylate (CID 56930140) is ethyl 4-(cyclohexen-1-ylmethyl)-2-(trifluoromethyl)-1,3-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 4-(cyclohexen-1-ylmethyl)-2-(trifluoromethyl)-1,3-oxazole-5-carboxylate?
The canonical SMILES for ethyl 4-(cyclohexen-1-ylmethyl)-2-(trifluoromethyl)-1,3-oxazole-5-carboxylate is CCOC(=O)c1oc(C(F)(F)F)nc1CC1=CCCCC1.
What is the InChIKey of ethyl 4-(cyclohexen-1-ylmethyl)-2-(trifluoromethyl)-1,3-oxazole-5-carboxylate?
The InChIKey is PSJDAWKRXDIVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO3/c1-2-20-12(19)11-10(8-9-6-4-3-5-7-9)18-13(21-11)14(15,16)17/h6H,2-5,7-8H2,1H3.
What are the key properties of ethyl 4-(cyclohexen-1-ylmethyl)-2-(trifluoromethyl)-1,3-oxazole-5-carboxylate?
ethyl 4-(cyclohexen-1-ylmethyl)-2-(trifluoromethyl)-1,3-oxazole-5-carboxylate has a molecular weight of 303.28 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(cyclohexen-1-ylmethyl)-2-(trifluoromethyl)-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 56930140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).