(1E)-2,2,3,3,4,4,5,5,6,6,6-undecafluoro-N-(3-methylpyridin-1-ium-1-yl)hexanimidate

C12H7F11N2O — CID 10811184

IUPAC(1E)-2,2,3,3,4,4,5,5,6,6,6-undecafluoro-N-(3-methylpyridin-1-ium-1-yl)hexanimidate
SMILESCc1ccc[n+](/N=C(/[O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C12H7F11N2O/c1-6-3-2-4-25(5-6)24-7(26)8(13,14)9(15,16)10(17,18)11(19,20)12(21,22)23/h2-5H,1H3
InChIKeyAAWSAAQZLZEHOF-UHFFFAOYSA-N
MW404.18 g/mol
LogP2.91
Rot. Bonds5

About (1E)-2,2,3,3,4,4,5,5,6,6,6-undecafluoro-N-(3-methylpyridin-1-ium-1-yl)hexanimidate

(1E)-2,2,3,3,4,4,5,5,6,6,6-undecafluoro-N-(3-methylpyridin-1-ium-1-yl)hexanimidate (PubChem CID 10811184) has the molecular formula C12H7F11N2O and a molecular weight of 404.18 g/mol. Its IUPAC name is (1E)-2,2,3,3,4,4,5,5,6,6,6-undecafluoro-N-(3-methylpyridin-1-ium-1-yl)hexanimidate.

Molecular Properties

Compound Name(1E)-2,2,3,3,4,4,5,5,6,6,6-undecafluoro-N-(3-methylpyridin-1-ium-1-yl)hexanimidate
PubChem CID10811184
Molecular FormulaC12H7F11N2O
Molecular Weight404.18 g/mol
Exact Mass404.04
IUPAC Name(1E)-2,2,3,3,4,4,5,5,6,6,6-undecafluoro-N-(3-methylpyridin-1-ium-1-yl)hexanimidate
SMILESCc1ccc[n+](/N=C(/[O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C12H7F11N2O/c1-6-3-2-4-25(5-6)24-7(26)8(13,14)9(15,16)10(17,18)11(19,20)12(21,22)23/h2-5H,1H3
InChIKeyAAWSAAQZLZEHOF-UHFFFAOYSA-N
XLogP2.91
TPSA39.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.18
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (1E)-2,2,3,3,4,4,5,5,6,6,6-undecafluoro-N-(3-methylpyridin-1-ium-1-yl)hexanimidate?
The IUPAC name of (1E)-2,2,3,3,4,4,5,5,6,6,6-undecafluoro-N-(3-methylpyridin-1-ium-1-yl)hexanimidate (CID 10811184) is (1E)-2,2,3,3,4,4,5,5,6,6,6-undecafluoro-N-(3-methylpyridin-1-ium-1-yl)hexanimidate.
What is the SMILES notation for (1E)-2,2,3,3,4,4,5,5,6,6,6-undecafluoro-N-(3-methylpyridin-1-ium-1-yl)hexanimidate?
The canonical SMILES for (1E)-2,2,3,3,4,4,5,5,6,6,6-undecafluoro-N-(3-methylpyridin-1-ium-1-yl)hexanimidate is Cc1ccc[n+](/N=C(/[O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of (1E)-2,2,3,3,4,4,5,5,6,6,6-undecafluoro-N-(3-methylpyridin-1-ium-1-yl)hexanimidate?
The InChIKey is AAWSAAQZLZEHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F11N2O/c1-6-3-2-4-25(5-6)24-7(26)8(13,14)9(15,16)10(17,18)11(19,20)12(21,22)23/h2-5H,1H3.
What are the key properties of (1E)-2,2,3,3,4,4,5,5,6,6,6-undecafluoro-N-(3-methylpyridin-1-ium-1-yl)hexanimidate?
(1E)-2,2,3,3,4,4,5,5,6,6,6-undecafluoro-N-(3-methylpyridin-1-ium-1-yl)hexanimidate has a molecular weight of 404.18 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2,2,3,3,4,4,5,5,6,6,6-undecafluoro-N-(3-methylpyridin-1-ium-1-yl)hexanimidate is sourced from PubChem (CID 10811184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).