1,3-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)benzimidazol-3-ium iodide

C11H10F5IN2 — CID 129069540

IUPAC1,3-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)benzimidazol-3-ium iodide
SMILESCn1c(C(F)(F)C(F)(F)F)[n+](C)c2ccccc21.[I-]
InChIInChI=1S/C11H10F5N2.HI/c1-17-7-5-3-4-6-8(7)18(2)9(17)10(12,13)11(14,15)16;/h3-6H,1-2H3;1H/q+1;/p-1
InChIKeyMHSJWFULZGDJFK-UHFFFAOYSA-M
MW392.11 g/mol
LogP-0.34
Rot. Bonds1

About 1,3-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)benzimidazol-3-ium iodide

1,3-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)benzimidazol-3-ium iodide (PubChem CID 129069540) has the molecular formula C11H10F5IN2 and a molecular weight of 392.11 g/mol. Its IUPAC name is 1,3-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)benzimidazol-3-ium iodide.

Molecular Properties

Compound Name1,3-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)benzimidazol-3-ium iodide
PubChem CID129069540
Molecular FormulaC11H10F5IN2
Molecular Weight392.11 g/mol
Exact Mass391.98
IUPAC Name1,3-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)benzimidazol-3-ium iodide
SMILESCn1c(C(F)(F)C(F)(F)F)[n+](C)c2ccccc21.[I-]
InChIInChI=1S/C11H10F5N2.HI/c1-17-7-5-3-4-6-8(7)18(2)9(17)10(12,13)11(14,15)16;/h3-6H,1-2H3;1H/q+1;/p-1
InChIKeyMHSJWFULZGDJFK-UHFFFAOYSA-M
XLogP-0.34
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.11
LogP ≤ 5-0.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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 1,3-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)benzimidazol-3-ium iodide?
The IUPAC name of 1,3-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)benzimidazol-3-ium iodide (CID 129069540) is 1,3-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)benzimidazol-3-ium iodide.
What is the SMILES notation for 1,3-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)benzimidazol-3-ium iodide?
The canonical SMILES for 1,3-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)benzimidazol-3-ium iodide is Cn1c(C(F)(F)C(F)(F)F)[n+](C)c2ccccc21.[I-].
What is the InChIKey of 1,3-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)benzimidazol-3-ium iodide?
The InChIKey is MHSJWFULZGDJFK-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H10F5N2.HI/c1-17-7-5-3-4-6-8(7)18(2)9(17)10(12,13)11(14,15)16;/h3-6H,1-2H3;1H/q+1;/p-1.
What are the key properties of 1,3-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)benzimidazol-3-ium iodide?
1,3-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)benzimidazol-3-ium iodide has a molecular weight of 392.11 g/mol, XLogP of -0.34, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)benzimidazol-3-ium iodide is sourced from PubChem (CID 129069540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).