(E)-N-ethoxy-1-[3-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)imidazol-4-yl]methanimine

C11H14F3N3OS — CID 150430951

IUPAC(E)-N-ethoxy-1-[3-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)imidazol-4-yl]methanimine
SMILESCCO/N=C/c1cnc(SCCC(F)=C(F)F)n1C
InChIInChI=1S/C11H14F3N3OS/c1-3-18-16-7-8-6-15-11(17(8)2)19-5-4-9(12)10(13)14/h6-7H,3-5H2,1-2H3/b16-7+
InChIKeyHJTNFOJVPOZQSF-FRKPEAEDSA-N
MW293.31 g/mol
LogP3.35
Rot. Bonds7

About (E)-N-ethoxy-1-[3-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)imidazol-4-yl]methanimine

(E)-N-ethoxy-1-[3-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)imidazol-4-yl]methanimine (PubChem CID 150430951) has the molecular formula C11H14F3N3OS and a molecular weight of 293.31 g/mol. Its IUPAC name is (E)-N-ethoxy-1-[3-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)imidazol-4-yl]methanimine.

Molecular Properties

Compound Name(E)-N-ethoxy-1-[3-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)imidazol-4-yl]methanimine
PubChem CID150430951
Molecular FormulaC11H14F3N3OS
Molecular Weight293.31 g/mol
Exact Mass293.08
IUPAC Name(E)-N-ethoxy-1-[3-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)imidazol-4-yl]methanimine
SMILESCCO/N=C/c1cnc(SCCC(F)=C(F)F)n1C
InChIInChI=1S/C11H14F3N3OS/c1-3-18-16-7-8-6-15-11(17(8)2)19-5-4-9(12)10(13)14/h6-7H,3-5H2,1-2H3/b16-7+
InChIKeyHJTNFOJVPOZQSF-FRKPEAEDSA-N
XLogP3.35
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 53.35
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-ethoxy-1-[3-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)imidazol-4-yl]methanimine?
The IUPAC name of (E)-N-ethoxy-1-[3-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)imidazol-4-yl]methanimine (CID 150430951) is (E)-N-ethoxy-1-[3-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)imidazol-4-yl]methanimine.
What is the SMILES notation for (E)-N-ethoxy-1-[3-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)imidazol-4-yl]methanimine?
The canonical SMILES for (E)-N-ethoxy-1-[3-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)imidazol-4-yl]methanimine is CCO/N=C/c1cnc(SCCC(F)=C(F)F)n1C.
What is the InChIKey of (E)-N-ethoxy-1-[3-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)imidazol-4-yl]methanimine?
The InChIKey is HJTNFOJVPOZQSF-FRKPEAEDSA-N. The full InChI is InChI=1S/C11H14F3N3OS/c1-3-18-16-7-8-6-15-11(17(8)2)19-5-4-9(12)10(13)14/h6-7H,3-5H2,1-2H3/b16-7+.
What are the key properties of (E)-N-ethoxy-1-[3-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)imidazol-4-yl]methanimine?
(E)-N-ethoxy-1-[3-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)imidazol-4-yl]methanimine has a molecular weight of 293.31 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-ethoxy-1-[3-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)imidazol-4-yl]methanimine is sourced from PubChem (CID 150430951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).