(E)-3-[3-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl]-2-methyl-N-(3-methylimidazol-3-ium-1-yl)prop-2-enimidate

C18H16F7N3O2 — CID 167645026

IUPAC(E)-3-[3-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl]-2-methyl-N-(3-methylimidazol-3-ium-1-yl)prop-2-enimidate
SMILESC/C(=C\c1cccc(OCC(F)(F)C(F)(F)C(F)(F)F)c1)C([O-])=Nn1cc[n+](C)c1
InChIInChI=1S/C18H16F7N3O2/c1-12(15(29)26-28-7-6-27(2)11-28)8-13-4-3-5-14(9-13)30-10-16(19,20)17(21,22)18(23,24)25/h3-9,11H,10H2,1-2H3/b12-8+
InChIKeyPSXLNRBUTUBFCS-XYOKQWHBSA-N
MW439.33 g/mol
LogP3.15
Rot. Bonds7

About (E)-3-[3-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl]-2-methyl-N-(3-methylimidazol-3-ium-1-yl)prop-2-enimidate

(E)-3-[3-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl]-2-methyl-N-(3-methylimidazol-3-ium-1-yl)prop-2-enimidate (PubChem CID 167645026) has the molecular formula C18H16F7N3O2 and a molecular weight of 439.33 g/mol. Its IUPAC name is (E)-3-[3-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl]-2-methyl-N-(3-methylimidazol-3-ium-1-yl)prop-2-enimidate.

Molecular Properties

Compound Name(E)-3-[3-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl]-2-methyl-N-(3-methylimidazol-3-ium-1-yl)prop-2-enimidate
PubChem CID167645026
Molecular FormulaC18H16F7N3O2
Molecular Weight439.33 g/mol
Exact Mass439.11
IUPAC Name(E)-3-[3-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl]-2-methyl-N-(3-methylimidazol-3-ium-1-yl)prop-2-enimidate
SMILESC/C(=C\c1cccc(OCC(F)(F)C(F)(F)C(F)(F)F)c1)C([O-])=Nn1cc[n+](C)c1
InChIInChI=1S/C18H16F7N3O2/c1-12(15(29)26-28-7-6-27(2)11-28)8-13-4-3-5-14(9-13)30-10-16(19,20)17(21,22)18(23,24)25/h3-9,11H,10H2,1-2H3/b12-8+
InChIKeyPSXLNRBUTUBFCS-XYOKQWHBSA-N
XLogP3.15
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.33
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl]-2-methyl-N-(3-methylimidazol-3-ium-1-yl)prop-2-enimidate?
The IUPAC name of (E)-3-[3-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl]-2-methyl-N-(3-methylimidazol-3-ium-1-yl)prop-2-enimidate (CID 167645026) is (E)-3-[3-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl]-2-methyl-N-(3-methylimidazol-3-ium-1-yl)prop-2-enimidate.
What is the SMILES notation for (E)-3-[3-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl]-2-methyl-N-(3-methylimidazol-3-ium-1-yl)prop-2-enimidate?
The canonical SMILES for (E)-3-[3-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl]-2-methyl-N-(3-methylimidazol-3-ium-1-yl)prop-2-enimidate is C/C(=C\c1cccc(OCC(F)(F)C(F)(F)C(F)(F)F)c1)C([O-])=Nn1cc[n+](C)c1.
What is the InChIKey of (E)-3-[3-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl]-2-methyl-N-(3-methylimidazol-3-ium-1-yl)prop-2-enimidate?
The InChIKey is PSXLNRBUTUBFCS-XYOKQWHBSA-N. The full InChI is InChI=1S/C18H16F7N3O2/c1-12(15(29)26-28-7-6-27(2)11-28)8-13-4-3-5-14(9-13)30-10-16(19,20)17(21,22)18(23,24)25/h3-9,11H,10H2,1-2H3/b12-8+.
What are the key properties of (E)-3-[3-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl]-2-methyl-N-(3-methylimidazol-3-ium-1-yl)prop-2-enimidate?
(E)-3-[3-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl]-2-methyl-N-(3-methylimidazol-3-ium-1-yl)prop-2-enimidate has a molecular weight of 439.33 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl]-2-methyl-N-(3-methylimidazol-3-ium-1-yl)prop-2-enimidate is sourced from PubChem (CID 167645026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).