N-methoxy-2-methyl-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]propan-1-imine

C13H17F3N2O2S — CID 150871762

IUPACN-methoxy-2-methyl-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]propan-1-imine
SMILESCON=C(c1oc(SCCC(F)=C(F)F)nc1C)C(C)C
InChIInChI=1S/C13H17F3N2O2S/c1-7(2)10(18-19-4)11-8(3)17-13(20-11)21-6-5-9(14)12(15)16/h7H,5-6H2,1-4H3
InChIKeyKUEKFAWDBSINOA-UHFFFAOYSA-N
MW322.35 g/mol
LogP4.55
Rot. Bonds7

About N-methoxy-2-methyl-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]propan-1-imine

N-methoxy-2-methyl-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]propan-1-imine (PubChem CID 150871762) has the molecular formula C13H17F3N2O2S and a molecular weight of 322.35 g/mol. Its IUPAC name is N-methoxy-2-methyl-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]propan-1-imine.

Molecular Properties

Compound NameN-methoxy-2-methyl-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]propan-1-imine
PubChem CID150871762
Molecular FormulaC13H17F3N2O2S
Molecular Weight322.35 g/mol
Exact Mass322.10
IUPAC NameN-methoxy-2-methyl-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]propan-1-imine
SMILESCON=C(c1oc(SCCC(F)=C(F)F)nc1C)C(C)C
InChIInChI=1S/C13H17F3N2O2S/c1-7(2)10(18-19-4)11-8(3)17-13(20-11)21-6-5-9(14)12(15)16/h7H,5-6H2,1-4H3
InChIKeyKUEKFAWDBSINOA-UHFFFAOYSA-N
XLogP4.55
TPSA47.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 54.55
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 N-methoxy-2-methyl-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]propan-1-imine?
The IUPAC name of N-methoxy-2-methyl-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]propan-1-imine (CID 150871762) is N-methoxy-2-methyl-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]propan-1-imine.
What is the SMILES notation for N-methoxy-2-methyl-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]propan-1-imine?
The canonical SMILES for N-methoxy-2-methyl-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]propan-1-imine is CON=C(c1oc(SCCC(F)=C(F)F)nc1C)C(C)C.
What is the InChIKey of N-methoxy-2-methyl-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]propan-1-imine?
The InChIKey is KUEKFAWDBSINOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2S/c1-7(2)10(18-19-4)11-8(3)17-13(20-11)21-6-5-9(14)12(15)16/h7H,5-6H2,1-4H3.
What are the key properties of N-methoxy-2-methyl-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]propan-1-imine?
N-methoxy-2-methyl-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]propan-1-imine has a molecular weight of 322.35 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methoxy-2-methyl-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]propan-1-imine is sourced from PubChem (CID 150871762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).