1-methyl-3-(4,4,5,5,5-pentafluoropentyl)imidazol-1-ium

C9H12F5N2+ — CID 87213258

IUPAC1-methyl-3-(4,4,5,5,5-pentafluoropentyl)imidazol-1-ium
SMILESC[n+]1ccn(CCCC(F)(F)C(F)(F)F)c1
InChIInChI=1S/C9H12F5N2/c1-15-5-6-16(7-15)4-2-3-8(10,11)9(12,13)14/h5-7H,2-4H2,1H3/q+1
InChIKeyVFYBXYDYTSMBJL-UHFFFAOYSA-N
MW243.20 g/mol
LogP2.29
Rot. Bonds4

About 1-methyl-3-(4,4,5,5,5-pentafluoropentyl)imidazol-1-ium

1-methyl-3-(4,4,5,5,5-pentafluoropentyl)imidazol-1-ium (PubChem CID 87213258) has the molecular formula C9H12F5N2+ and a molecular weight of 243.20 g/mol. Its IUPAC name is 1-methyl-3-(4,4,5,5,5-pentafluoropentyl)imidazol-1-ium.

Molecular Properties

Compound Name1-methyl-3-(4,4,5,5,5-pentafluoropentyl)imidazol-1-ium
PubChem CID87213258
Molecular FormulaC9H12F5N2+
Molecular Weight243.20 g/mol
Exact Mass243.09
IUPAC Name1-methyl-3-(4,4,5,5,5-pentafluoropentyl)imidazol-1-ium
SMILESC[n+]1ccn(CCCC(F)(F)C(F)(F)F)c1
InChIInChI=1S/C9H12F5N2/c1-15-5-6-16(7-15)4-2-3-8(10,11)9(12,13)14/h5-7H,2-4H2,1H3/q+1
InChIKeyVFYBXYDYTSMBJL-UHFFFAOYSA-N
XLogP2.29
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.20
LogP ≤ 52.29
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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Related Compounds

1-methyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)imidazol-1-ium iodide
CID 87280069
1-Methyl-3-octadecylimidazolium tris(pentafluoroethyl)trifluorophosphate
CID 46191761
1-methyl-3-[10-(3-methylimidazol-3-ium-1-yl)decyl]imidazol-1-ium diiodide
CID 46185650
1-methyl-3-[15-(3-methylimidazol-3-ium-1-yl)pentadecyl]imidazol-1-ium dichloride
CID 71525194
1-methyl-3-[8-(3-methylimidazol-3-ium-1-yl)octyl]imidazol-1-ium;hydrobromide
CID 135325512
1-butyl-3-methylimidazol-3-ium;methoxy-tris(trifluoromethyl)boranuide
CID 87164260
1-butyl-3-methylimidazol-3-ium;tetrahydrate
CID 175081123
1-(2,2,3,3,4,4,4-heptafluorobutyl)-3-methylimidazol-3-ium
CID 102032954
1-(3-bromopropyl)-3-methylimidazol-3-ium hexafluorophosphate
CID 11187159
3-(3-methylimidazol-3-ium-1-yl)propan-1-ol hydroxide
CID 86606382
1-methyl-3-pentylimidazol-1-ium iodide
CID 11403236
bis(1,1,2,2,2-pentafluoroethyl)phosphinate;1-butyl-3-methylimidazol-3-ium
CID 18451606

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(4,4,5,5,5-pentafluoropentyl)imidazol-1-ium?
The IUPAC name of 1-methyl-3-(4,4,5,5,5-pentafluoropentyl)imidazol-1-ium (CID 87213258) is 1-methyl-3-(4,4,5,5,5-pentafluoropentyl)imidazol-1-ium.
What is the SMILES notation for 1-methyl-3-(4,4,5,5,5-pentafluoropentyl)imidazol-1-ium?
The canonical SMILES for 1-methyl-3-(4,4,5,5,5-pentafluoropentyl)imidazol-1-ium is C[n+]1ccn(CCCC(F)(F)C(F)(F)F)c1.
What is the InChIKey of 1-methyl-3-(4,4,5,5,5-pentafluoropentyl)imidazol-1-ium?
The InChIKey is VFYBXYDYTSMBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F5N2/c1-15-5-6-16(7-15)4-2-3-8(10,11)9(12,13)14/h5-7H,2-4H2,1H3/q+1.
What are the key properties of 1-methyl-3-(4,4,5,5,5-pentafluoropentyl)imidazol-1-ium?
1-methyl-3-(4,4,5,5,5-pentafluoropentyl)imidazol-1-ium has a molecular weight of 243.20 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(4,4,5,5,5-pentafluoropentyl)imidazol-1-ium is sourced from PubChem (CID 87213258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).