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

C7H5F3INO3 — CID 167064877

IUPACethyl 2-iodo-5-(trifluoromethyl)-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1nc(I)oc1C(F)(F)F
InChIInChI=1S/C7H5F3INO3/c1-2-14-5(13)3-4(7(8,9)10)15-6(11)12-3/h2H2,1H3
InChIKeyNCMSRRCKLOMMHH-UHFFFAOYSA-N
MW335.02 g/mol
LogP2.47
Rot. Bonds2

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

ethyl 2-iodo-5-(trifluoromethyl)-1,3-oxazole-4-carboxylate (PubChem CID 167064877) has the molecular formula C7H5F3INO3 and a molecular weight of 335.02 g/mol. Its IUPAC name is ethyl 2-iodo-5-(trifluoromethyl)-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-iodo-5-(trifluoromethyl)-1,3-oxazole-4-carboxylate
PubChem CID167064877
Molecular FormulaC7H5F3INO3
Molecular Weight335.02 g/mol
Exact Mass334.93
IUPAC Nameethyl 2-iodo-5-(trifluoromethyl)-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1nc(I)oc1C(F)(F)F
InChIInChI=1S/C7H5F3INO3/c1-2-14-5(13)3-4(7(8,9)10)15-6(11)12-3/h2H2,1H3
InChIKeyNCMSRRCKLOMMHH-UHFFFAOYSA-N
XLogP2.47
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.02
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-iodo-5-(trifluoromethyl)-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 2-iodo-5-(trifluoromethyl)-1,3-oxazole-4-carboxylate (CID 167064877) is ethyl 2-iodo-5-(trifluoromethyl)-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 2-iodo-5-(trifluoromethyl)-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 2-iodo-5-(trifluoromethyl)-1,3-oxazole-4-carboxylate is CCOC(=O)c1nc(I)oc1C(F)(F)F.
What is the InChIKey of ethyl 2-iodo-5-(trifluoromethyl)-1,3-oxazole-4-carboxylate?
The InChIKey is NCMSRRCKLOMMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3INO3/c1-2-14-5(13)3-4(7(8,9)10)15-6(11)12-3/h2H2,1H3.
What are the key properties of ethyl 2-iodo-5-(trifluoromethyl)-1,3-oxazole-4-carboxylate?
ethyl 2-iodo-5-(trifluoromethyl)-1,3-oxazole-4-carboxylate has a molecular weight of 335.02 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-iodo-5-(trifluoromethyl)-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 167064877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).