1-methyl-2-(1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctyl)-1H-imidazol-1-ium

C12H10F13N2+ — CID 152749711

IUPAC1-methyl-2-(1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctyl)-1H-imidazol-1-ium
SMILESC[NH+]1C=CN=C1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC(F)(F)F
InChIInChI=1S/C12H9F13N2/c1-27-5-4-26-6(27)9(18,19)11(22,23)12(24,25)10(20,21)7(13,14)2-3-8(15,16)17/h4-5H,2-3H2,1H3/p+1
InChIKeyMZVABRYHBAMALW-UHFFFAOYSA-O
MW429.20 g/mol
LogP3.90
Rot. Bonds7

About 1-methyl-2-(1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctyl)-1H-imidazol-1-ium

1-methyl-2-(1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctyl)-1H-imidazol-1-ium (PubChem CID 152749711) has the molecular formula C12H10F13N2+ and a molecular weight of 429.20 g/mol. Its IUPAC name is 1-methyl-2-(1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctyl)-1H-imidazol-1-ium.

Molecular Properties

Compound Name1-methyl-2-(1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctyl)-1H-imidazol-1-ium
PubChem CID152749711
Molecular FormulaC12H10F13N2+
Molecular Weight429.20 g/mol
Exact Mass429.06
IUPAC Name1-methyl-2-(1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctyl)-1H-imidazol-1-ium
SMILESC[NH+]1C=CN=C1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC(F)(F)F
InChIInChI=1S/C12H9F13N2/c1-27-5-4-26-6(27)9(18,19)11(22,23)12(24,25)10(20,21)7(13,14)2-3-8(15,16)17/h4-5H,2-3H2,1H3/p+1
InChIKeyMZVABRYHBAMALW-UHFFFAOYSA-O
XLogP3.90
TPSA16.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.20
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)-1H-imidazol-1-ium
CID 154136719
1-methyl-2-(1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctyl)-1H-imidazol-1-ium;hexafluorophosphate
CID 157749659
1-methyl-2-octyl-1H-imidazol-1-ium tetrafluoroborate
CID 140475081
2-hexyl-1-methyl-1H-imidazol-1-ium tetrafluoroborate
CID 140502403
2-heptyl-1-methyl-1H-imidazol-1-ium tetrafluoroborate
CID 140673889
2-hexyl-1-methyl-1H-imidazol-1-ium;1,1,2,2-tetrafluoroethene
CID 160607747

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctyl)-1H-imidazol-1-ium?
The IUPAC name of 1-methyl-2-(1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctyl)-1H-imidazol-1-ium (CID 152749711) is 1-methyl-2-(1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctyl)-1H-imidazol-1-ium.
What is the SMILES notation for 1-methyl-2-(1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctyl)-1H-imidazol-1-ium?
The canonical SMILES for 1-methyl-2-(1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctyl)-1H-imidazol-1-ium is C[NH+]1C=CN=C1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC(F)(F)F.
What is the InChIKey of 1-methyl-2-(1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctyl)-1H-imidazol-1-ium?
The InChIKey is MZVABRYHBAMALW-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H9F13N2/c1-27-5-4-26-6(27)9(18,19)11(22,23)12(24,25)10(20,21)7(13,14)2-3-8(15,16)17/h4-5H,2-3H2,1H3/p+1.
What are the key properties of 1-methyl-2-(1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctyl)-1H-imidazol-1-ium?
1-methyl-2-(1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctyl)-1H-imidazol-1-ium has a molecular weight of 429.20 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctyl)-1H-imidazol-1-ium is sourced from PubChem (CID 152749711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).