(E)-N-ethoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine

C11H13F3N2O2S — CID 155231029

IUPAC(E)-N-ethoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine
SMILESCCO/N=C/c1oc(SCCC(F)=C(F)F)nc1C
InChIInChI=1S/C11H13F3N2O2S/c1-3-17-15-6-9-7(2)16-11(18-9)19-5-4-8(12)10(13)14/h6H,3-5H2,1-2H3/b15-6+
InChIKeyWFDLRDCVTDLFNV-GIDUJCDVSA-N
MW294.30 g/mol
LogP3.91
Rot. Bonds7

About (E)-N-ethoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine

(E)-N-ethoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine (PubChem CID 155231029) has the molecular formula C11H13F3N2O2S and a molecular weight of 294.30 g/mol. Its IUPAC name is (E)-N-ethoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine.

Molecular Properties

Compound Name(E)-N-ethoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine
PubChem CID155231029
Molecular FormulaC11H13F3N2O2S
Molecular Weight294.30 g/mol
Exact Mass294.06
IUPAC Name(E)-N-ethoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine
SMILESCCO/N=C/c1oc(SCCC(F)=C(F)F)nc1C
InChIInChI=1S/C11H13F3N2O2S/c1-3-17-15-6-9-7(2)16-11(18-9)19-5-4-8(12)10(13)14/h6H,3-5H2,1-2H3/b15-6+
InChIKeyWFDLRDCVTDLFNV-GIDUJCDVSA-N
XLogP3.91
TPSA47.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine?
The IUPAC name of (E)-N-ethoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine (CID 155231029) is (E)-N-ethoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine.
What is the SMILES notation for (E)-N-ethoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine?
The canonical SMILES for (E)-N-ethoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine is CCO/N=C/c1oc(SCCC(F)=C(F)F)nc1C.
What is the InChIKey of (E)-N-ethoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine?
The InChIKey is WFDLRDCVTDLFNV-GIDUJCDVSA-N. The full InChI is InChI=1S/C11H13F3N2O2S/c1-3-17-15-6-9-7(2)16-11(18-9)19-5-4-8(12)10(13)14/h6H,3-5H2,1-2H3/b15-6+.
What are the key properties of (E)-N-ethoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine?
(E)-N-ethoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine has a molecular weight of 294.30 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-ethoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine is sourced from PubChem (CID 155231029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).