2-(difluoromethyl)-6-methylsulfonyl-1H-benzimidazole

C9H8F2N2O2S — CID 62068401

IUPAC2-(difluoromethyl)-6-methylsulfonyl-1H-benzimidazole
SMILESCS(=O)(=O)c1ccc2nc(C(F)F)[nH]c2c1
InChIInChI=1S/C9H8F2N2O2S/c1-16(14,15)5-2-3-6-7(4-5)13-9(12-6)8(10)11/h2-4,8H,1H3,(H,12,13)
InChIKeyZXZSSMIVEVKUKY-UHFFFAOYSA-N
MW246.24 g/mol
LogP1.90
Rot. Bonds2

About 2-(difluoromethyl)-6-methylsulfonyl-1H-benzimidazole

2-(difluoromethyl)-6-methylsulfonyl-1H-benzimidazole (PubChem CID 62068401) has the molecular formula C9H8F2N2O2S and a molecular weight of 246.24 g/mol. Its IUPAC name is 2-(difluoromethyl)-6-methylsulfonyl-1H-benzimidazole.

Molecular Properties

Compound Name2-(difluoromethyl)-6-methylsulfonyl-1H-benzimidazole
PubChem CID62068401
Molecular FormulaC9H8F2N2O2S
Molecular Weight246.24 g/mol
Exact Mass246.03
IUPAC Name2-(difluoromethyl)-6-methylsulfonyl-1H-benzimidazole
SMILESCS(=O)(=O)c1ccc2nc(C(F)F)[nH]c2c1
InChIInChI=1S/C9H8F2N2O2S/c1-16(14,15)5-2-3-6-7(4-5)13-9(12-6)8(10)11/h2-4,8H,1H3,(H,12,13)
InChIKeyZXZSSMIVEVKUKY-UHFFFAOYSA-N
XLogP1.90
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-6-methylsulfonyl-1H-benzimidazole?
The IUPAC name of 2-(difluoromethyl)-6-methylsulfonyl-1H-benzimidazole (CID 62068401) is 2-(difluoromethyl)-6-methylsulfonyl-1H-benzimidazole.
What is the SMILES notation for 2-(difluoromethyl)-6-methylsulfonyl-1H-benzimidazole?
The canonical SMILES for 2-(difluoromethyl)-6-methylsulfonyl-1H-benzimidazole is CS(=O)(=O)c1ccc2nc(C(F)F)[nH]c2c1.
What is the InChIKey of 2-(difluoromethyl)-6-methylsulfonyl-1H-benzimidazole?
The InChIKey is ZXZSSMIVEVKUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2N2O2S/c1-16(14,15)5-2-3-6-7(4-5)13-9(12-6)8(10)11/h2-4,8H,1H3,(H,12,13).
What are the key properties of 2-(difluoromethyl)-6-methylsulfonyl-1H-benzimidazole?
2-(difluoromethyl)-6-methylsulfonyl-1H-benzimidazole has a molecular weight of 246.24 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-6-methylsulfonyl-1H-benzimidazole is sourced from PubChem (CID 62068401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).