4-(2,2,3,3,4,4,4-heptafluorobutoxy)-1,2-dimethylpyridin-1-ium

C11H11F7NO+ — CID 71343175

IUPAC4-(2,2,3,3,4,4,4-heptafluorobutoxy)-1,2-dimethylpyridin-1-ium
SMILESCc1cc(OCC(F)(F)C(F)(F)C(F)(F)F)cc[n+]1C
InChIInChI=1S/C11H11F7NO/c1-7-5-8(3-4-19(7)2)20-6-9(12,13)10(14,15)11(16,17)18/h3-5H,6H2,1-2H3/q+1
InChIKeyUMCBPDSMHKKJON-UHFFFAOYSA-N
MW306.20 g/mol
LogP3.03
Rot. Bonds4

About 4-(2,2,3,3,4,4,4-heptafluorobutoxy)-1,2-dimethylpyridin-1-ium

4-(2,2,3,3,4,4,4-heptafluorobutoxy)-1,2-dimethylpyridin-1-ium (PubChem CID 71343175) has the molecular formula C11H11F7NO+ and a molecular weight of 306.20 g/mol. Its IUPAC name is 4-(2,2,3,3,4,4,4-heptafluorobutoxy)-1,2-dimethylpyridin-1-ium.

Molecular Properties

Compound Name4-(2,2,3,3,4,4,4-heptafluorobutoxy)-1,2-dimethylpyridin-1-ium
PubChem CID71343175
Molecular FormulaC11H11F7NO+
Molecular Weight306.20 g/mol
Exact Mass306.07
IUPAC Name4-(2,2,3,3,4,4,4-heptafluorobutoxy)-1,2-dimethylpyridin-1-ium
SMILESCc1cc(OCC(F)(F)C(F)(F)C(F)(F)F)cc[n+]1C
InChIInChI=1S/C11H11F7NO/c1-7-5-8(3-4-19(7)2)20-6-9(12,13)10(14,15)11(16,17)18/h3-5H,6H2,1-2H3/q+1
InChIKeyUMCBPDSMHKKJON-UHFFFAOYSA-N
XLogP3.03
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.20
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 4-(2,2,3,3,4,4,4-heptafluorobutoxy)-1,2-dimethylpyridin-1-ium?
The IUPAC name of 4-(2,2,3,3,4,4,4-heptafluorobutoxy)-1,2-dimethylpyridin-1-ium (CID 71343175) is 4-(2,2,3,3,4,4,4-heptafluorobutoxy)-1,2-dimethylpyridin-1-ium.
What is the SMILES notation for 4-(2,2,3,3,4,4,4-heptafluorobutoxy)-1,2-dimethylpyridin-1-ium?
The canonical SMILES for 4-(2,2,3,3,4,4,4-heptafluorobutoxy)-1,2-dimethylpyridin-1-ium is Cc1cc(OCC(F)(F)C(F)(F)C(F)(F)F)cc[n+]1C.
What is the InChIKey of 4-(2,2,3,3,4,4,4-heptafluorobutoxy)-1,2-dimethylpyridin-1-ium?
The InChIKey is UMCBPDSMHKKJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F7NO/c1-7-5-8(3-4-19(7)2)20-6-9(12,13)10(14,15)11(16,17)18/h3-5H,6H2,1-2H3/q+1.
What are the key properties of 4-(2,2,3,3,4,4,4-heptafluorobutoxy)-1,2-dimethylpyridin-1-ium?
4-(2,2,3,3,4,4,4-heptafluorobutoxy)-1,2-dimethylpyridin-1-ium has a molecular weight of 306.20 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,3,3,4,4,4-heptafluorobutoxy)-1,2-dimethylpyridin-1-ium is sourced from PubChem (CID 71343175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).