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

C10H11F3N2O3S — CID 155226700

IUPAC(E)-N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazol-5-yl]methanimine
SMILESCO/N=C/c1oc(S(=O)CCC(F)=C(F)F)nc1C
InChIInChI=1S/C10H11F3N2O3S/c1-6-8(5-14-17-2)18-10(15-6)19(16)4-3-7(11)9(12)13/h5H,3-4H2,1-2H3/b14-5+
InChIKeyOPDVEORYLGHLNP-LHHJGKSTSA-N
MW296.27 g/mol
LogP2.54
Rot. Bonds6

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

(E)-N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazol-5-yl]methanimine (PubChem CID 155226700) has the molecular formula C10H11F3N2O3S and a molecular weight of 296.27 g/mol. Its IUPAC name is (E)-N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazol-5-yl]methanimine.

Molecular Properties

Compound Name(E)-N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazol-5-yl]methanimine
PubChem CID155226700
Molecular FormulaC10H11F3N2O3S
Molecular Weight296.27 g/mol
Exact Mass296.04
IUPAC Name(E)-N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazol-5-yl]methanimine
SMILESCO/N=C/c1oc(S(=O)CCC(F)=C(F)F)nc1C
InChIInChI=1S/C10H11F3N2O3S/c1-6-8(5-14-17-2)18-10(15-6)19(16)4-3-7(11)9(12)13/h5H,3-4H2,1-2H3/b14-5+
InChIKeyOPDVEORYLGHLNP-LHHJGKSTSA-N
XLogP2.54
TPSA64.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.27
LogP ≤ 52.54
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-enylsulfinyl)-1,3-oxazol-5-yl]methanimine?
The IUPAC name of (E)-N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazol-5-yl]methanimine (CID 155226700) is (E)-N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazol-5-yl]methanimine.
What is the SMILES notation for (E)-N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazol-5-yl]methanimine?
The canonical SMILES for (E)-N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazol-5-yl]methanimine is CO/N=C/c1oc(S(=O)CCC(F)=C(F)F)nc1C.
What is the InChIKey of (E)-N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazol-5-yl]methanimine?
The InChIKey is OPDVEORYLGHLNP-LHHJGKSTSA-N. The full InChI is InChI=1S/C10H11F3N2O3S/c1-6-8(5-14-17-2)18-10(15-6)19(16)4-3-7(11)9(12)13/h5H,3-4H2,1-2H3/b14-5+.
What are the key properties of (E)-N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazol-5-yl]methanimine?
(E)-N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazol-5-yl]methanimine has a molecular weight of 296.27 g/mol, XLogP of 2.54, 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-enylsulfinyl)-1,3-oxazol-5-yl]methanimine is sourced from PubChem (CID 155226700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).