(E)-N-ethoxy-2-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]ethanimine

C11H13F3N2O4S — CID 155226621

IUPAC(E)-N-ethoxy-2-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]ethanimine
SMILESCCO/N=C/Cc1cnc(S(=O)(=O)CCC(F)=C(F)F)o1
InChIInChI=1S/C11H13F3N2O4S/c1-2-19-16-5-3-8-7-15-11(20-8)21(17,18)6-4-9(12)10(13)14/h5,7H,2-4,6H2,1H3/b16-5+
InChIKeyORVSDUHRXCIYOK-FZSIALSZSA-N
MW326.30 g/mol
LogP2.48
Rot. Bonds8

About (E)-N-ethoxy-2-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]ethanimine

(E)-N-ethoxy-2-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]ethanimine (PubChem CID 155226621) has the molecular formula C11H13F3N2O4S and a molecular weight of 326.30 g/mol. Its IUPAC name is (E)-N-ethoxy-2-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]ethanimine.

Molecular Properties

Compound Name(E)-N-ethoxy-2-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]ethanimine
PubChem CID155226621
Molecular FormulaC11H13F3N2O4S
Molecular Weight326.30 g/mol
Exact Mass326.05
IUPAC Name(E)-N-ethoxy-2-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]ethanimine
SMILESCCO/N=C/Cc1cnc(S(=O)(=O)CCC(F)=C(F)F)o1
InChIInChI=1S/C11H13F3N2O4S/c1-2-19-16-5-3-8-7-15-11(20-8)21(17,18)6-4-9(12)10(13)14/h5,7H,2-4,6H2,1H3/b16-5+
InChIKeyORVSDUHRXCIYOK-FZSIALSZSA-N
XLogP2.48
TPSA81.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-ethoxy-2-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]ethanimine?
The IUPAC name of (E)-N-ethoxy-2-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]ethanimine (CID 155226621) is (E)-N-ethoxy-2-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]ethanimine.
What is the SMILES notation for (E)-N-ethoxy-2-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]ethanimine?
The canonical SMILES for (E)-N-ethoxy-2-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]ethanimine is CCO/N=C/Cc1cnc(S(=O)(=O)CCC(F)=C(F)F)o1.
What is the InChIKey of (E)-N-ethoxy-2-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]ethanimine?
The InChIKey is ORVSDUHRXCIYOK-FZSIALSZSA-N. The full InChI is InChI=1S/C11H13F3N2O4S/c1-2-19-16-5-3-8-7-15-11(20-8)21(17,18)6-4-9(12)10(13)14/h5,7H,2-4,6H2,1H3/b16-5+.
What are the key properties of (E)-N-ethoxy-2-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]ethanimine?
(E)-N-ethoxy-2-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]ethanimine has a molecular weight of 326.30 g/mol, XLogP of 2.48, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-ethoxy-2-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]ethanimine is sourced from PubChem (CID 155226621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).