2-(difluoromethyl)-1H-benzimidazol-1-ium

C8H7F2N2+ — CID 156621785

IUPAC2-(difluoromethyl)-1H-benzimidazol-1-ium
SMILESFC(F)C1=Nc2ccccc2[NH2+]1
InChIInChI=1S/C8H6F2N2/c9-7(10)8-11-5-3-1-2-4-6(5)12-8/h1-4,7H,(H,11,12)/p+1
InChIKeyPURNIHSRWGYONZ-UHFFFAOYSA-O
MW169.15 g/mol
LogP1.19
Rot. Bonds1

About 2-(difluoromethyl)-1H-benzimidazol-1-ium

2-(difluoromethyl)-1H-benzimidazol-1-ium (PubChem CID 156621785) has the molecular formula C8H7F2N2+ and a molecular weight of 169.15 g/mol. Its IUPAC name is 2-(difluoromethyl)-1H-benzimidazol-1-ium.

Molecular Properties

Compound Name2-(difluoromethyl)-1H-benzimidazol-1-ium
PubChem CID156621785
Molecular FormulaC8H7F2N2+
Molecular Weight169.15 g/mol
Exact Mass169.06
IUPAC Name2-(difluoromethyl)-1H-benzimidazol-1-ium
SMILESFC(F)C1=Nc2ccccc2[NH2+]1
InChIInChI=1S/C8H6F2N2/c9-7(10)8-11-5-3-1-2-4-6(5)12-8/h1-4,7H,(H,11,12)/p+1
InChIKeyPURNIHSRWGYONZ-UHFFFAOYSA-O
XLogP1.19
TPSA28.97 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.15
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-1H-benzimidazol-1-ium?
The IUPAC name of 2-(difluoromethyl)-1H-benzimidazol-1-ium (CID 156621785) is 2-(difluoromethyl)-1H-benzimidazol-1-ium.
What is the SMILES notation for 2-(difluoromethyl)-1H-benzimidazol-1-ium?
The canonical SMILES for 2-(difluoromethyl)-1H-benzimidazol-1-ium is FC(F)C1=Nc2ccccc2[NH2+]1.
What is the InChIKey of 2-(difluoromethyl)-1H-benzimidazol-1-ium?
The InChIKey is PURNIHSRWGYONZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H6F2N2/c9-7(10)8-11-5-3-1-2-4-6(5)12-8/h1-4,7H,(H,11,12)/p+1.
What are the key properties of 2-(difluoromethyl)-1H-benzimidazol-1-ium?
2-(difluoromethyl)-1H-benzimidazol-1-ium has a molecular weight of 169.15 g/mol, XLogP of 1.19, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-1H-benzimidazol-1-ium is sourced from PubChem (CID 156621785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).