2-[2-(4,4-difluorocyclohexyl)ethenyl]-6-(2,6-dimethoxyphenyl)-1H-benzimidazole;hydrochloride

C23H25ClF2N2O2 — CID 162116145

IUPAC2-[2-(4,4-difluorocyclohexyl)ethenyl]-6-(2,6-dimethoxyphenyl)-1H-benzimidazole;hydrochloride
SMILESCOc1cccc(OC)c1-c1ccc2nc(C=CC3CCC(F)(F)CC3)[nH]c2c1.Cl
InChIInChI=1S/C23H24F2N2O2.ClH/c1-28-19-4-3-5-20(29-2)22(19)16-7-8-17-18(14-16)27-21(26-17)9-6-15-10-12-23(24,25)13-11-15;/h3-9,14-15H,10-13H2,1-2H3,(H,26,27);1H
InChIKeyZGUCSPLZIFQWSG-UHFFFAOYSA-N
MW434.91 g/mol
LogP6.51
Rot. Bonds5

About 2-[2-(4,4-difluorocyclohexyl)ethenyl]-6-(2,6-dimethoxyphenyl)-1H-benzimidazole;hydrochloride

2-[2-(4,4-difluorocyclohexyl)ethenyl]-6-(2,6-dimethoxyphenyl)-1H-benzimidazole;hydrochloride (PubChem CID 162116145) has the molecular formula C23H25ClF2N2O2 and a molecular weight of 434.91 g/mol. Its IUPAC name is 2-[2-(4,4-difluorocyclohexyl)ethenyl]-6-(2,6-dimethoxyphenyl)-1H-benzimidazole;hydrochloride.

Molecular Properties

Compound Name2-[2-(4,4-difluorocyclohexyl)ethenyl]-6-(2,6-dimethoxyphenyl)-1H-benzimidazole;hydrochloride
PubChem CID162116145
Molecular FormulaC23H25ClF2N2O2
Molecular Weight434.91 g/mol
Exact Mass434.16
IUPAC Name2-[2-(4,4-difluorocyclohexyl)ethenyl]-6-(2,6-dimethoxyphenyl)-1H-benzimidazole;hydrochloride
SMILESCOc1cccc(OC)c1-c1ccc2nc(C=CC3CCC(F)(F)CC3)[nH]c2c1.Cl
InChIInChI=1S/C23H24F2N2O2.ClH/c1-28-19-4-3-5-20(29-2)22(19)16-7-8-17-18(14-16)27-21(26-17)9-6-15-10-12-23(24,25)13-11-15;/h3-9,14-15H,10-13H2,1-2H3,(H,26,27);1H
InChIKeyZGUCSPLZIFQWSG-UHFFFAOYSA-N
XLogP6.51
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.91
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[2-(4,4-difluorocyclohexyl)ethenyl]-6-(2,6-dimethoxyphenyl)-1H-benzimidazole;hydrochloride with MolForge

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Related Compounds

2-[2-(4-fluorocyclohex-3-en-1-yl)ethenyl]-6-(2-fluoro-6-methoxyphenyl)-1H-benzimidazole
CID 68770008
2-(2-cyclohexylethenyl)-6-(2,6-difluorophenyl)-1H-benzimidazole
CID 67528927
6-(2-chloro-6-fluorophenyl)-2-(2-cyclohexylethenyl)-1H-benzimidazole
CID 67528444
6-(2,6-dimethylphenyl)-2-[2-(4-fluorocyclohex-3-en-1-yl)ethenyl]-1H-benzimidazole
CID 68774870
6-(2-chlorophenyl)-2-[(E)-2-cyclohexylethenyl]-1H-benzimidazole
CID 57392158
2-[(E)-2-cyclohexylethenyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole;hydrochloride
CID 68770899
2-[2-(oxan-4-yl)ethenyl]-6-[3-(trifluoromethyl)-2-pyridinyl]-1H-benzimidazole;hydrochloride
CID 68772814
6-[2,6-bis(trifluoromethyl)phenyl]-2-[2-(4-methyloxan-4-yl)ethenyl]-1H-benzimidazole
CID 75283324
4-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-5-methoxy-2-methylpyrimidine
CID 167593442
2-(2,6-dimethoxyphenyl)-6-fluoro-1H-benzimidazole
CID 60979329
6-(2-fluorophenyl)-2-[2-(oxan-4-yl)ethenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid
CID 67528509
1-[6-(2,6-dimethoxyphenyl)-1H-benzimidazol-2-yl]-3-ethylurea
CID 71655403

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4,4-difluorocyclohexyl)ethenyl]-6-(2,6-dimethoxyphenyl)-1H-benzimidazole;hydrochloride?
The IUPAC name of 2-[2-(4,4-difluorocyclohexyl)ethenyl]-6-(2,6-dimethoxyphenyl)-1H-benzimidazole;hydrochloride (CID 162116145) is 2-[2-(4,4-difluorocyclohexyl)ethenyl]-6-(2,6-dimethoxyphenyl)-1H-benzimidazole;hydrochloride.
What is the SMILES notation for 2-[2-(4,4-difluorocyclohexyl)ethenyl]-6-(2,6-dimethoxyphenyl)-1H-benzimidazole;hydrochloride?
The canonical SMILES for 2-[2-(4,4-difluorocyclohexyl)ethenyl]-6-(2,6-dimethoxyphenyl)-1H-benzimidazole;hydrochloride is COc1cccc(OC)c1-c1ccc2nc(C=CC3CCC(F)(F)CC3)[nH]c2c1.Cl.
What is the InChIKey of 2-[2-(4,4-difluorocyclohexyl)ethenyl]-6-(2,6-dimethoxyphenyl)-1H-benzimidazole;hydrochloride?
The InChIKey is ZGUCSPLZIFQWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N2O2.ClH/c1-28-19-4-3-5-20(29-2)22(19)16-7-8-17-18(14-16)27-21(26-17)9-6-15-10-12-23(24,25)13-11-15;/h3-9,14-15H,10-13H2,1-2H3,(H,26,27);1H.
What are the key properties of 2-[2-(4,4-difluorocyclohexyl)ethenyl]-6-(2,6-dimethoxyphenyl)-1H-benzimidazole;hydrochloride?
2-[2-(4,4-difluorocyclohexyl)ethenyl]-6-(2,6-dimethoxyphenyl)-1H-benzimidazole;hydrochloride has a molecular weight of 434.91 g/mol, XLogP of 6.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4,4-difluorocyclohexyl)ethenyl]-6-(2,6-dimethoxyphenyl)-1H-benzimidazole;hydrochloride is sourced from PubChem (CID 162116145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).