2-[bis(1,1,2,2,2-pentafluoroethyl)phosphoryloxy]-1-(3,3,4,4,5,5,5-heptafluoropentyl)-3-methylimidazol-3-ium

C13H9F17N2O2P+ — CID 90751147

IUPAC2-[bis(1,1,2,2,2-pentafluoroethyl)phosphoryloxy]-1-(3,3,4,4,5,5,5-heptafluoropentyl)-3-methylimidazol-3-ium
SMILESC[n+]1ccn(CCC(F)(F)C(F)(F)C(F)(F)F)c1OP(=O)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H9F17N2O2P/c1-31-4-5-32(3-2-7(14,15)8(16,17)9(18,19)20)6(31)34-35(33,12(27,28)10(21,22)23)13(29,30)11(24,25)26/h4-5H,2-3H2,1H3/q+1
InChIKeyIAEVHMYQLQLQDN-UHFFFAOYSA-N
MW579.17 g/mol
LogP6.50
Rot. Bonds8

About 2-[bis(1,1,2,2,2-pentafluoroethyl)phosphoryloxy]-1-(3,3,4,4,5,5,5-heptafluoropentyl)-3-methylimidazol-3-ium

2-[bis(1,1,2,2,2-pentafluoroethyl)phosphoryloxy]-1-(3,3,4,4,5,5,5-heptafluoropentyl)-3-methylimidazol-3-ium (PubChem CID 90751147) has the molecular formula C13H9F17N2O2P+ and a molecular weight of 579.17 g/mol. Its IUPAC name is 2-[bis(1,1,2,2,2-pentafluoroethyl)phosphoryloxy]-1-(3,3,4,4,5,5,5-heptafluoropentyl)-3-methylimidazol-3-ium.

Molecular Properties

Compound Name2-[bis(1,1,2,2,2-pentafluoroethyl)phosphoryloxy]-1-(3,3,4,4,5,5,5-heptafluoropentyl)-3-methylimidazol-3-ium
PubChem CID90751147
Molecular FormulaC13H9F17N2O2P+
Molecular Weight579.17 g/mol
Exact Mass579.01
IUPAC Name2-[bis(1,1,2,2,2-pentafluoroethyl)phosphoryloxy]-1-(3,3,4,4,5,5,5-heptafluoropentyl)-3-methylimidazol-3-ium
SMILESC[n+]1ccn(CCC(F)(F)C(F)(F)C(F)(F)F)c1OP(=O)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H9F17N2O2P/c1-31-4-5-32(3-2-7(14,15)8(16,17)9(18,19)20)6(31)34-35(33,12(27,28)10(21,22)23)13(29,30)11(24,25)26/h4-5H,2-3H2,1H3/q+1
InChIKeyIAEVHMYQLQLQDN-UHFFFAOYSA-N
XLogP6.50
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.17
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(1,1,2,2,2-pentafluoroethyl)phosphoryloxy]-1-(3,3,4,4,5,5,5-heptafluoropentyl)-3-methylimidazol-3-ium?
The IUPAC name of 2-[bis(1,1,2,2,2-pentafluoroethyl)phosphoryloxy]-1-(3,3,4,4,5,5,5-heptafluoropentyl)-3-methylimidazol-3-ium (CID 90751147) is 2-[bis(1,1,2,2,2-pentafluoroethyl)phosphoryloxy]-1-(3,3,4,4,5,5,5-heptafluoropentyl)-3-methylimidazol-3-ium.
What is the SMILES notation for 2-[bis(1,1,2,2,2-pentafluoroethyl)phosphoryloxy]-1-(3,3,4,4,5,5,5-heptafluoropentyl)-3-methylimidazol-3-ium?
The canonical SMILES for 2-[bis(1,1,2,2,2-pentafluoroethyl)phosphoryloxy]-1-(3,3,4,4,5,5,5-heptafluoropentyl)-3-methylimidazol-3-ium is C[n+]1ccn(CCC(F)(F)C(F)(F)C(F)(F)F)c1OP(=O)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-[bis(1,1,2,2,2-pentafluoroethyl)phosphoryloxy]-1-(3,3,4,4,5,5,5-heptafluoropentyl)-3-methylimidazol-3-ium?
The InChIKey is IAEVHMYQLQLQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F17N2O2P/c1-31-4-5-32(3-2-7(14,15)8(16,17)9(18,19)20)6(31)34-35(33,12(27,28)10(21,22)23)13(29,30)11(24,25)26/h4-5H,2-3H2,1H3/q+1.
What are the key properties of 2-[bis(1,1,2,2,2-pentafluoroethyl)phosphoryloxy]-1-(3,3,4,4,5,5,5-heptafluoropentyl)-3-methylimidazol-3-ium?
2-[bis(1,1,2,2,2-pentafluoroethyl)phosphoryloxy]-1-(3,3,4,4,5,5,5-heptafluoropentyl)-3-methylimidazol-3-ium has a molecular weight of 579.17 g/mol, XLogP of 6.50, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(1,1,2,2,2-pentafluoroethyl)phosphoryloxy]-1-(3,3,4,4,5,5,5-heptafluoropentyl)-3-methylimidazol-3-ium is sourced from PubChem (CID 90751147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).