1-[(2-chloro-6-fluorophenyl)methyl]-3-(12,12,13,13,14,14,15,15,16,16,16-undecafluorohexadecyl)imidazol-1-ium

C26H30ClF12N2+ — CID 164834574

IUPAC1-[(2-chloro-6-fluorophenyl)methyl]-3-(12,12,13,13,14,14,15,15,16,16,16-undecafluorohexadecyl)imidazol-1-ium
SMILESFc1cccc(Cl)c1C[n+]1ccn(CCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C26H30ClF12N2/c27-20-11-10-12-21(28)19(20)17-41-16-15-40(18-41)14-9-7-5-3-1-2-4-6-8-13-22(29,30)23(31,32)24(33,34)25(35,36)26(37,38)39/h10-12,15-16,18H,1-9,13-14,17H2/q+1
InChIKeyRNQPVOPBZBKGNQ-UHFFFAOYSA-N
MW633.97 g/mol
LogP9.62
Rot. Bonds17

About 1-[(2-chloro-6-fluorophenyl)methyl]-3-(12,12,13,13,14,14,15,15,16,16,16-undecafluorohexadecyl)imidazol-1-ium

1-[(2-chloro-6-fluorophenyl)methyl]-3-(12,12,13,13,14,14,15,15,16,16,16-undecafluorohexadecyl)imidazol-1-ium (PubChem CID 164834574) has the molecular formula C26H30ClF12N2+ and a molecular weight of 633.97 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]-3-(12,12,13,13,14,14,15,15,16,16,16-undecafluorohexadecyl)imidazol-1-ium.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methyl]-3-(12,12,13,13,14,14,15,15,16,16,16-undecafluorohexadecyl)imidazol-1-ium
PubChem CID164834574
Molecular FormulaC26H30ClF12N2+
Molecular Weight633.97 g/mol
Exact Mass633.19
IUPAC Name1-[(2-chloro-6-fluorophenyl)methyl]-3-(12,12,13,13,14,14,15,15,16,16,16-undecafluorohexadecyl)imidazol-1-ium
SMILESFc1cccc(Cl)c1C[n+]1ccn(CCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C26H30ClF12N2/c27-20-11-10-12-21(28)19(20)17-41-16-15-40(18-41)14-9-7-5-3-1-2-4-6-8-13-22(29,30)23(31,32)24(33,34)25(35,36)26(37,38)39/h10-12,15-16,18H,1-9,13-14,17H2/q+1
InChIKeyRNQPVOPBZBKGNQ-UHFFFAOYSA-N
XLogP9.62
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.97
LogP ≤ 59.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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'}

Analyze 1-[(2-chloro-6-fluorophenyl)methyl]-3-(12,12,13,13,14,14,15,15,16,16,16-undecafluorohexadecyl)imidazol-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2,6-dichlorophenyl)methyl]-3-(12,12,13,13,14,14,15,15,16,16,16-undecafluorohexadecyl)imidazol-1-ium chloride
CID 167685912
1-[(2,6-dichlorophenyl)methyl]-2-methyl-3-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecyl)imidazol-1-ium
CID 164834558
1-[(5-fluoro-2-methoxyphenyl)methyl]-3-(12,12,13,13,14,14,14-heptafluorotetradecyl)imidazol-1-ium bromide
CID 167661201
2-cyclopropyl-1-[(2,6-dichlorophenyl)methyl]-3-(12,12,13,13,14,14,15,15,16,16,16-undecafluorohexadecyl)imidazol-1-ium chloride
CID 167569046
1-methyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)imidazol-1-ium iodide
CID 87280069
1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-[2-[2-[2-[2-[3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]imidazol-1-ium
CID 102468051
1-[(4-chlorophenyl)methyl]-3-octylimidazol-1-ium bromide
CID 88794670
CID 167462330
CID 167462330
2-[(2-chloro-6-fluorophenyl)methyl]-5,6,7,8-tetrahydroisoquinolin-2-ium
CID 8877070
1-benzyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-tritriacontafluorohexadecyl)imidazol-1-ium
CID 87213334
dimethyl 2-[(2-chloro-6-fluorophenyl)methyl]propanedioate
CID 94283457
1-[2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-3-dodecylimidazol-1-ium bromide
CID 21443149

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-3-(12,12,13,13,14,14,15,15,16,16,16-undecafluorohexadecyl)imidazol-1-ium?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-3-(12,12,13,13,14,14,15,15,16,16,16-undecafluorohexadecyl)imidazol-1-ium (CID 164834574) is 1-[(2-chloro-6-fluorophenyl)methyl]-3-(12,12,13,13,14,14,15,15,16,16,16-undecafluorohexadecyl)imidazol-1-ium.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-3-(12,12,13,13,14,14,15,15,16,16,16-undecafluorohexadecyl)imidazol-1-ium?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-3-(12,12,13,13,14,14,15,15,16,16,16-undecafluorohexadecyl)imidazol-1-ium is Fc1cccc(Cl)c1C[n+]1ccn(CCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-3-(12,12,13,13,14,14,15,15,16,16,16-undecafluorohexadecyl)imidazol-1-ium?
The InChIKey is RNQPVOPBZBKGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClF12N2/c27-20-11-10-12-21(28)19(20)17-41-16-15-40(18-41)14-9-7-5-3-1-2-4-6-8-13-22(29,30)23(31,32)24(33,34)25(35,36)26(37,38)39/h10-12,15-16,18H,1-9,13-14,17H2/q+1.
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-3-(12,12,13,13,14,14,15,15,16,16,16-undecafluorohexadecyl)imidazol-1-ium?
1-[(2-chloro-6-fluorophenyl)methyl]-3-(12,12,13,13,14,14,15,15,16,16,16-undecafluorohexadecyl)imidazol-1-ium has a molecular weight of 633.97 g/mol, XLogP of 9.62, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methyl]-3-(12,12,13,13,14,14,15,15,16,16,16-undecafluorohexadecyl)imidazol-1-ium is sourced from PubChem (CID 164834574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).