(E)-1-[4-tert-butyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]-N-methoxymethanimine

C13H17F3N2O2S — CID 155231080

IUPAC(E)-1-[4-tert-butyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]-N-methoxymethanimine
SMILESCO/N=C/c1oc(SCCC(F)=C(F)F)nc1C(C)(C)C
InChIInChI=1S/C13H17F3N2O2S/c1-13(2,3)10-9(7-17-19-4)20-12(18-10)21-6-5-8(14)11(15)16/h7H,5-6H2,1-4H3/b17-7+
InChIKeyGYKMWVHFUXBRIN-REZTVBANSA-N
MW322.35 g/mol
LogP4.51
Rot. Bonds6

About (E)-1-[4-tert-butyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]-N-methoxymethanimine

(E)-1-[4-tert-butyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]-N-methoxymethanimine (PubChem CID 155231080) has the molecular formula C13H17F3N2O2S and a molecular weight of 322.35 g/mol. Its IUPAC name is (E)-1-[4-tert-butyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]-N-methoxymethanimine.

Molecular Properties

Compound Name(E)-1-[4-tert-butyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]-N-methoxymethanimine
PubChem CID155231080
Molecular FormulaC13H17F3N2O2S
Molecular Weight322.35 g/mol
Exact Mass322.10
IUPAC Name(E)-1-[4-tert-butyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]-N-methoxymethanimine
SMILESCO/N=C/c1oc(SCCC(F)=C(F)F)nc1C(C)(C)C
InChIInChI=1S/C13H17F3N2O2S/c1-13(2,3)10-9(7-17-19-4)20-12(18-10)21-6-5-8(14)11(15)16/h7H,5-6H2,1-4H3/b17-7+
InChIKeyGYKMWVHFUXBRIN-REZTVBANSA-N
XLogP4.51
TPSA47.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 54.51
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)-1-[4-tert-butyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]-N-methoxymethanimine?
The IUPAC name of (E)-1-[4-tert-butyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]-N-methoxymethanimine (CID 155231080) is (E)-1-[4-tert-butyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]-N-methoxymethanimine.
What is the SMILES notation for (E)-1-[4-tert-butyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]-N-methoxymethanimine?
The canonical SMILES for (E)-1-[4-tert-butyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]-N-methoxymethanimine is CO/N=C/c1oc(SCCC(F)=C(F)F)nc1C(C)(C)C.
What is the InChIKey of (E)-1-[4-tert-butyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]-N-methoxymethanimine?
The InChIKey is GYKMWVHFUXBRIN-REZTVBANSA-N. The full InChI is InChI=1S/C13H17F3N2O2S/c1-13(2,3)10-9(7-17-19-4)20-12(18-10)21-6-5-8(14)11(15)16/h7H,5-6H2,1-4H3/b17-7+.
What are the key properties of (E)-1-[4-tert-butyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]-N-methoxymethanimine?
(E)-1-[4-tert-butyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]-N-methoxymethanimine has a molecular weight of 322.35 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-tert-butyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]-N-methoxymethanimine is sourced from PubChem (CID 155231080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).