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

C10H11F3N2O4S — CID 152709883

IUPAC(E)-N-ethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine
SMILESCCO/N=C/c1cnc(S(=O)(=O)CCC(F)=C(F)F)o1
InChIInChI=1S/C10H11F3N2O4S/c1-2-18-15-6-7-5-14-10(19-7)20(16,17)4-3-8(11)9(12)13/h5-6H,2-4H2,1H3/b15-6+
InChIKeyZTJKZNMBBHKFCK-GIDUJCDVSA-N
MW312.27 g/mol
LogP2.29
Rot. Bonds7

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

(E)-N-ethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine (PubChem CID 152709883) has the molecular formula C10H11F3N2O4S and a molecular weight of 312.27 g/mol. Its IUPAC name is (E)-N-ethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine.

Molecular Properties

Compound Name(E)-N-ethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine
PubChem CID152709883
Molecular FormulaC10H11F3N2O4S
Molecular Weight312.27 g/mol
Exact Mass312.04
IUPAC Name(E)-N-ethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine
SMILESCCO/N=C/c1cnc(S(=O)(=O)CCC(F)=C(F)F)o1
InChIInChI=1S/C10H11F3N2O4S/c1-2-18-15-6-7-5-14-10(19-7)20(16,17)4-3-8(11)9(12)13/h5-6H,2-4H2,1H3/b15-6+
InChIKeyZTJKZNMBBHKFCK-GIDUJCDVSA-N
XLogP2.29
TPSA81.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.27
LogP ≤ 52.29
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'}

Analyze (E)-N-ethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine 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-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine?
The IUPAC name of (E)-N-ethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine (CID 152709883) is (E)-N-ethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine.
What is the SMILES notation for (E)-N-ethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine?
The canonical SMILES for (E)-N-ethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine is CCO/N=C/c1cnc(S(=O)(=O)CCC(F)=C(F)F)o1.
What is the InChIKey of (E)-N-ethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine?
The InChIKey is ZTJKZNMBBHKFCK-GIDUJCDVSA-N. The full InChI is InChI=1S/C10H11F3N2O4S/c1-2-18-15-6-7-5-14-10(19-7)20(16,17)4-3-8(11)9(12)13/h5-6H,2-4H2,1H3/b15-6+.
What are the key properties of (E)-N-ethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine?
(E)-N-ethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine has a molecular weight of 312.27 g/mol, XLogP of 2.29, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-ethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine is sourced from PubChem (CID 152709883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).