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

C11H13F3N2O2S — CID 155231007

IUPAC(E)-N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]ethanimine
SMILESCO/N=C(\C)c1oc(SCCC(F)=C(F)F)nc1C
InChIInChI=1S/C11H13F3N2O2S/c1-6-9(7(2)16-17-3)18-11(15-6)19-5-4-8(12)10(13)14/h4-5H2,1-3H3/b16-7+
InChIKeyIQUULIHSUWTWEJ-FRKPEAEDSA-N
MW294.30 g/mol
LogP3.91
Rot. Bonds6

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

(E)-N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]ethanimine (PubChem CID 155231007) has the molecular formula C11H13F3N2O2S and a molecular weight of 294.30 g/mol. Its IUPAC name is (E)-N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]ethanimine.

Molecular Properties

Compound Name(E)-N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]ethanimine
PubChem CID155231007
Molecular FormulaC11H13F3N2O2S
Molecular Weight294.30 g/mol
Exact Mass294.06
IUPAC Name(E)-N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]ethanimine
SMILESCO/N=C(\C)c1oc(SCCC(F)=C(F)F)nc1C
InChIInChI=1S/C11H13F3N2O2S/c1-6-9(7(2)16-17-3)18-11(15-6)19-5-4-8(12)10(13)14/h4-5H2,1-3H3/b16-7+
InChIKeyIQUULIHSUWTWEJ-FRKPEAEDSA-N
XLogP3.91
TPSA47.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
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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Related Compounds

N-methoxy-3-methyl-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]butan-1-imine
CID 149747989
N-methoxy-2-methyl-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]propan-1-imine
CID 150871762
(E)-N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazol-5-yl]methanimine
CID 155226700
(E)-N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]propan-1-imine
CID 155231013
(E)-N-ethoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]ethanimine
CID 155231026
(E)-N-(2-methylpropoxy)-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine
CID 155231027
N-(2-methylpropoxy)-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine
CID 155231028
(E)-N-ethoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine
CID 155231029
N-ethoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine
CID 155231030
5-(Difluoromethyl)-4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole
CID 155231033
(E)-1-[4-tert-butyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]-N-methoxymethanimine
CID 155231080
1-[4-tert-butyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]-N-methoxymethanimine
CID 155231081

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]ethanimine?
The IUPAC name of (E)-N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]ethanimine (CID 155231007) is (E)-N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]ethanimine.
What is the SMILES notation for (E)-N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]ethanimine?
The canonical SMILES for (E)-N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]ethanimine is CO/N=C(\C)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]ethanimine?
The InChIKey is IQUULIHSUWTWEJ-FRKPEAEDSA-N. The full InChI is InChI=1S/C11H13F3N2O2S/c1-6-9(7(2)16-17-3)18-11(15-6)19-5-4-8(12)10(13)14/h4-5H2,1-3H3/b16-7+.
What are the key properties of (E)-N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]ethanimine?
(E)-N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]ethanimine has a molecular weight of 294.30 g/mol, XLogP of 3.91, 6 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]ethanimine is sourced from PubChem (CID 155231007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).