1-[(5-fluoro-2-methoxyphenyl)methyl]-3-(12,12,13,13,14,14,14-heptafluorotetradecyl)imidazol-1-ium bromide

C25H33BrF8N2O — CID 167661201

About 1-[(5-fluoro-2-methoxyphenyl)methyl]-3-(12,12,13,13,14,14,14-heptafluorotetradecyl)imidazol-1-ium bromide

1-[(5-fluoro-2-methoxyphenyl)methyl]-3-(12,12,13,13,14,14,14-heptafluorotetradecyl)imidazol-1-ium bromide (PubChem CID 167661201) has the molecular formula C25H33BrF8N2O and a molecular weight of 609.44 g/mol. Its IUPAC name is 1-[(5-fluoro-2-methoxyphenyl)methyl]-3-(12,12,13,13,14,14,14-heptafluorotetradecyl)imidazol-1-ium bromide.

Molecular Properties

• Compound Name: 1-[(5-fluoro-2-methoxyphenyl)methyl]-3-(12,12,13,13,14,14,14-heptafluorotetradecyl)imidazol-1-ium bromide
• PubChem CID: 167661201
• Molecular Formula: C25H33BrF8N2O
• Molecular Weight: 609.44 g/mol
• Exact Mass: 608.16
• IUPAC Name: 1-[(5-fluoro-2-methoxyphenyl)methyl]-3-(12,12,13,13,14,14,14-heptafluorotetradecyl)imidazol-1-ium bromide
• SMILES: COc1ccc(F)cc1C[n+]1ccn(CCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)F)c1.[Br-]
• InChI: InChI=1S/C25H33F8N2O.BrH/c1-36-22-12-11-21(26)17-20(22)18-35-16-15-34(19-35)14-10-8-6-4-2-3-5-7-9-13-23(27,28)24(29,30)25(31,32)33;/h11-12,15-17,19H,2-10,13-14,18H2,1H3;1H/q+1;/p-1
• InChIKey: QCWDFRZCUAYXOH-UHFFFAOYSA-M
• XLogP: 4.71
• TPSA: 18.04 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.44
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoro-2-methoxyphenyl)methyl]-3-(12,12,13,13,14,14,14-heptafluorotetradecyl)imidazol-1-ium bromide?

The IUPAC name of 1-[(5-fluoro-2-methoxyphenyl)methyl]-3-(12,12,13,13,14,14,14-heptafluorotetradecyl)imidazol-1-ium bromide (CID 167661201) is 1-[(5-fluoro-2-methoxyphenyl)methyl]-3-(12,12,13,13,14,14,14-heptafluorotetradecyl)imidazol-1-ium bromide.

What is the SMILES notation for 1-[(5-fluoro-2-methoxyphenyl)methyl]-3-(12,12,13,13,14,14,14-heptafluorotetradecyl)imidazol-1-ium bromide?

The canonical SMILES for 1-[(5-fluoro-2-methoxyphenyl)methyl]-3-(12,12,13,13,14,14,14-heptafluorotetradecyl)imidazol-1-ium bromide is COc1ccc(F)cc1C[n+]1ccn(CCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)F)c1.[Br-].

What is the InChIKey of 1-[(5-fluoro-2-methoxyphenyl)methyl]-3-(12,12,13,13,14,14,14-heptafluorotetradecyl)imidazol-1-ium bromide?

The InChIKey is QCWDFRZCUAYXOH-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H33F8N2O.BrH/c1-36-22-12-11-21(26)17-20(22)18-35-16-15-34(19-35)14-10-8-6-4-2-3-5-7-9-13-23(27,28)24(29,30)25(31,32)33;/h11-12,15-17,19H,2-10,13-14,18H2,1H3;1H/q+1;/p-1.

What are the key properties of 1-[(5-fluoro-2-methoxyphenyl)methyl]-3-(12,12,13,13,14,14,14-heptafluorotetradecyl)imidazol-1-ium bromide?

1-[(5-fluoro-2-methoxyphenyl)methyl]-3-(12,12,13,13,14,14,14-heptafluorotetradecyl)imidazol-1-ium bromide has a molecular weight of 609.44 g/mol, XLogP of 4.71, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5-fluoro-2-methoxyphenyl)methyl]-3-(12,12,13,13,14,14,14-heptafluorotetradecyl)imidazol-1-ium bromide is sourced from PubChem (CID 167661201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).