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

C12H15F3N2O2S — CID 155231026

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

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

(E)-N-ethoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]ethanimine (PubChem CID 155231026) has the molecular formula C12H15F3N2O2S and a molecular weight of 308.33 g/mol. Its IUPAC name is (E)-N-ethoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]ethanimine.

Molecular Properties

Compound Name(E)-N-ethoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]ethanimine
PubChem CID155231026
Molecular FormulaC12H15F3N2O2S
Molecular Weight308.33 g/mol
Exact Mass308.08
IUPAC Name(E)-N-ethoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]ethanimine
SMILESCCO/N=C(\C)c1oc(SCCC(F)=C(F)F)nc1C
InChIInChI=1S/C12H15F3N2O2S/c1-4-18-17-8(3)10-7(2)16-12(19-10)20-6-5-9(13)11(14)15/h4-6H2,1-3H3/b17-8+
InChIKeyNQRLRFOMCPZEOP-CAOOACKPSA-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'}

Analyze (E)-N-ethoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]ethanimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]ethanimine?
The IUPAC name of (E)-N-ethoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]ethanimine (CID 155231026) is (E)-N-ethoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]ethanimine.
What is the SMILES notation for (E)-N-ethoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]ethanimine?
The canonical SMILES for (E)-N-ethoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]ethanimine is CCO/N=C(\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]ethanimine?
The InChIKey is NQRLRFOMCPZEOP-CAOOACKPSA-N. The full InChI is InChI=1S/C12H15F3N2O2S/c1-4-18-17-8(3)10-7(2)16-12(19-10)20-6-5-9(13)11(14)15/h4-6H2,1-3H3/b17-8+.
What are the key properties of (E)-N-ethoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]ethanimine?
(E)-N-ethoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]ethanimine 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-ethoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]ethanimine is sourced from PubChem (CID 155231026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).