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

C9H9F3N2O2S — CID 155231017

IUPAC(E)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine
SMILESCO/N=C/c1cnc(SCCC(F)=C(F)F)o1
InChIInChI=1S/C9H9F3N2O2S/c1-15-14-5-6-4-13-9(16-6)17-3-2-7(10)8(11)12/h4-5H,2-3H2,1H3/b14-5+
InChIKeyRHCYOUBGKACEDZ-LHHJGKSTSA-N
MW266.24 g/mol
LogP3.21
Rot. Bonds6

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

(E)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine (PubChem CID 155231017) has the molecular formula C9H9F3N2O2S and a molecular weight of 266.24 g/mol. Its IUPAC name is (E)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine.

Molecular Properties

Compound Name(E)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine
PubChem CID155231017
Molecular FormulaC9H9F3N2O2S
Molecular Weight266.24 g/mol
Exact Mass266.03
IUPAC Name(E)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine
SMILESCO/N=C/c1cnc(SCCC(F)=C(F)F)o1
InChIInChI=1S/C9H9F3N2O2S/c1-15-14-5-6-4-13-9(16-6)17-3-2-7(10)8(11)12/h4-5H,2-3H2,1H3/b14-5+
InChIKeyRHCYOUBGKACEDZ-LHHJGKSTSA-N
XLogP3.21
TPSA47.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.24
LogP ≤ 53.21
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-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine?
The IUPAC name of (E)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine (CID 155231017) is (E)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine.
What is the SMILES notation for (E)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine?
The canonical SMILES for (E)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine is CO/N=C/c1cnc(SCCC(F)=C(F)F)o1.
What is the InChIKey of (E)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine?
The InChIKey is RHCYOUBGKACEDZ-LHHJGKSTSA-N. The full InChI is InChI=1S/C9H9F3N2O2S/c1-15-14-5-6-4-13-9(16-6)17-3-2-7(10)8(11)12/h4-5H,2-3H2,1H3/b14-5+.
What are the key properties of (E)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine?
(E)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine has a molecular weight of 266.24 g/mol, XLogP of 3.21, 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-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine is sourced from PubChem (CID 155231017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).