1-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4,5-dihydroimidazol-1-ium

C8H8F9N2+ — CID 91291789

IUPAC1-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4,5-dihydroimidazol-1-ium
SMILESC[N+]1=CN(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C8H8F9N2/c1-18-2-3-19(4-18)8(16,17)6(11,12)5(9,10)7(13,14)15/h4H,2-3H2,1H3/q+1
InChIKeyHLFPWUPADHUFMQ-UHFFFAOYSA-N
MW303.15 g/mol
LogP2.40
Rot. Bonds3

About 1-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4,5-dihydroimidazol-1-ium

1-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4,5-dihydroimidazol-1-ium (PubChem CID 91291789) has the molecular formula C8H8F9N2+ and a molecular weight of 303.15 g/mol. Its IUPAC name is 1-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4,5-dihydroimidazol-1-ium.

Molecular Properties

Compound Name1-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4,5-dihydroimidazol-1-ium
PubChem CID91291789
Molecular FormulaC8H8F9N2+
Molecular Weight303.15 g/mol
Exact Mass303.05
IUPAC Name1-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4,5-dihydroimidazol-1-ium
SMILESC[N+]1=CN(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C8H8F9N2/c1-18-2-3-19(4-18)8(16,17)6(11,12)5(9,10)7(13,14)15/h4H,2-3H2,1H3/q+1
InChIKeyHLFPWUPADHUFMQ-UHFFFAOYSA-N
XLogP2.40
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.15
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', '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 1-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4,5-dihydroimidazol-1-ium?
The IUPAC name of 1-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4,5-dihydroimidazol-1-ium (CID 91291789) is 1-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4,5-dihydroimidazol-1-ium.
What is the SMILES notation for 1-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4,5-dihydroimidazol-1-ium?
The canonical SMILES for 1-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4,5-dihydroimidazol-1-ium is C[N+]1=CN(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1.
What is the InChIKey of 1-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4,5-dihydroimidazol-1-ium?
The InChIKey is HLFPWUPADHUFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F9N2/c1-18-2-3-19(4-18)8(16,17)6(11,12)5(9,10)7(13,14)15/h4H,2-3H2,1H3/q+1.
What are the key properties of 1-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4,5-dihydroimidazol-1-ium?
1-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4,5-dihydroimidazol-1-ium has a molecular weight of 303.15 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4,5-dihydroimidazol-1-ium is sourced from PubChem (CID 91291789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).