2-(4,4-difluorocyclohexyl)-4-methylsulfonyl-1H-benzimidazole

C14H16F2N2O2S — CID 82000877

IUPAC2-(4,4-difluorocyclohexyl)-4-methylsulfonyl-1H-benzimidazole
SMILESCS(=O)(=O)c1cccc2[nH]c(C3CCC(F)(F)CC3)nc12
InChIInChI=1S/C14H16F2N2O2S/c1-21(19,20)11-4-2-3-10-12(11)18-13(17-10)9-5-7-14(15,16)8-6-9/h2-4,9H,5-8H2,1H3,(H,17,18)
InChIKeyZIPPRMNRROGKPI-UHFFFAOYSA-N
MW314.36 g/mol
LogP3.26
Rot. Bonds2

About 2-(4,4-difluorocyclohexyl)-4-methylsulfonyl-1H-benzimidazole

2-(4,4-difluorocyclohexyl)-4-methylsulfonyl-1H-benzimidazole (PubChem CID 82000877) has the molecular formula C14H16F2N2O2S and a molecular weight of 314.36 g/mol. Its IUPAC name is 2-(4,4-difluorocyclohexyl)-4-methylsulfonyl-1H-benzimidazole.

Molecular Properties

Compound Name2-(4,4-difluorocyclohexyl)-4-methylsulfonyl-1H-benzimidazole
PubChem CID82000877
Molecular FormulaC14H16F2N2O2S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name2-(4,4-difluorocyclohexyl)-4-methylsulfonyl-1H-benzimidazole
SMILESCS(=O)(=O)c1cccc2[nH]c(C3CCC(F)(F)CC3)nc12
InChIInChI=1S/C14H16F2N2O2S/c1-21(19,20)11-4-2-3-10-12(11)18-13(17-10)9-5-7-14(15,16)8-6-9/h2-4,9H,5-8H2,1H3,(H,17,18)
InChIKeyZIPPRMNRROGKPI-UHFFFAOYSA-N
XLogP3.26
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluorocyclohexyl)-4-methylsulfonyl-1H-benzimidazole?
The IUPAC name of 2-(4,4-difluorocyclohexyl)-4-methylsulfonyl-1H-benzimidazole (CID 82000877) is 2-(4,4-difluorocyclohexyl)-4-methylsulfonyl-1H-benzimidazole.
What is the SMILES notation for 2-(4,4-difluorocyclohexyl)-4-methylsulfonyl-1H-benzimidazole?
The canonical SMILES for 2-(4,4-difluorocyclohexyl)-4-methylsulfonyl-1H-benzimidazole is CS(=O)(=O)c1cccc2[nH]c(C3CCC(F)(F)CC3)nc12.
What is the InChIKey of 2-(4,4-difluorocyclohexyl)-4-methylsulfonyl-1H-benzimidazole?
The InChIKey is ZIPPRMNRROGKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2O2S/c1-21(19,20)11-4-2-3-10-12(11)18-13(17-10)9-5-7-14(15,16)8-6-9/h2-4,9H,5-8H2,1H3,(H,17,18).
What are the key properties of 2-(4,4-difluorocyclohexyl)-4-methylsulfonyl-1H-benzimidazole?
2-(4,4-difluorocyclohexyl)-4-methylsulfonyl-1H-benzimidazole has a molecular weight of 314.36 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluorocyclohexyl)-4-methylsulfonyl-1H-benzimidazole is sourced from PubChem (CID 82000877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).