(E)-N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]propan-1-imine

C12H15F3N2O2S — CID 155231013

IUPAC(E)-N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]propan-1-imine
SMILESCC/C(=N\OC)c1oc(SCCC(F)=C(F)F)nc1C
InChIInChI=1S/C12H15F3N2O2S/c1-4-9(17-18-3)10-7(2)16-12(19-10)20-6-5-8(13)11(14)15/h4-6H2,1-3H3/b17-9+
InChIKeyIVAMWDNYRBBWLZ-RQZCQDPDSA-N
MW308.33 g/mol
LogP4.30
Rot. Bonds7

About (E)-N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]propan-1-imine

(E)-N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]propan-1-imine (PubChem CID 155231013) has the molecular formula C12H15F3N2O2S and a molecular weight of 308.33 g/mol. Its IUPAC name is (E)-N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]propan-1-imine.

Molecular Properties

Compound Name(E)-N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]propan-1-imine
PubChem CID155231013
Molecular FormulaC12H15F3N2O2S
Molecular Weight308.33 g/mol
Exact Mass308.08
IUPAC Name(E)-N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]propan-1-imine
SMILESCC/C(=N\OC)c1oc(SCCC(F)=C(F)F)nc1C
InChIInChI=1S/C12H15F3N2O2S/c1-4-9(17-18-3)10-7(2)16-12(19-10)20-6-5-8(13)11(14)15/h4-6H2,1-3H3/b17-9+
InChIKeyIVAMWDNYRBBWLZ-RQZCQDPDSA-N
XLogP4.30
TPSA47.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 54.30
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-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]propan-1-imine?
The IUPAC name of (E)-N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]propan-1-imine (CID 155231013) is (E)-N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]propan-1-imine.
What is the SMILES notation for (E)-N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]propan-1-imine?
The canonical SMILES for (E)-N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]propan-1-imine is CC/C(=N\OC)c1oc(SCCC(F)=C(F)F)nc1C.
What is the InChIKey of (E)-N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]propan-1-imine?
The InChIKey is IVAMWDNYRBBWLZ-RQZCQDPDSA-N. The full InChI is InChI=1S/C12H15F3N2O2S/c1-4-9(17-18-3)10-7(2)16-12(19-10)20-6-5-8(13)11(14)15/h4-6H2,1-3H3/b17-9+.
What are the key properties of (E)-N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]propan-1-imine?
(E)-N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]propan-1-imine has a molecular weight of 308.33 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]propan-1-imine is sourced from PubChem (CID 155231013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).