2-[(E)-2-(4,4-difluoro-1-methylcyclohexyl)ethenyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole

C23H21F5N2 — CID 57400868

IUPAC2-[(E)-2-(4,4-difluoro-1-methylcyclohexyl)ethenyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole
SMILESCC1(/C=C/c2nc3ccc(-c4ccccc4C(F)(F)F)cc3[nH]2)CCC(F)(F)CC1
InChIInChI=1S/C23H21F5N2/c1-21(10-12-22(24,25)13-11-21)9-8-20-29-18-7-6-15(14-19(18)30-20)16-4-2-3-5-17(16)23(26,27)28/h2-9,14H,10-13H2,1H3,(H,29,30)/b9-8+
InChIKeySRPRIZCMVQDASK-CMDGGOBGSA-N
MW420.43 g/mol
LogP7.48
Rot. Bonds3

About 2-[(E)-2-(4,4-difluoro-1-methylcyclohexyl)ethenyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole

2-[(E)-2-(4,4-difluoro-1-methylcyclohexyl)ethenyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole (PubChem CID 57400868) has the molecular formula C23H21F5N2 and a molecular weight of 420.43 g/mol. Its IUPAC name is 2-[(E)-2-(4,4-difluoro-1-methylcyclohexyl)ethenyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[(E)-2-(4,4-difluoro-1-methylcyclohexyl)ethenyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole
PubChem CID57400868
Molecular FormulaC23H21F5N2
Molecular Weight420.43 g/mol
Exact Mass420.16
IUPAC Name2-[(E)-2-(4,4-difluoro-1-methylcyclohexyl)ethenyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole
SMILESCC1(/C=C/c2nc3ccc(-c4ccccc4C(F)(F)F)cc3[nH]2)CCC(F)(F)CC1
InChIInChI=1S/C23H21F5N2/c1-21(10-12-22(24,25)13-11-21)9-8-20-29-18-7-6-15(14-19(18)30-20)16-4-2-3-5-17(16)23(26,27)28/h2-9,14H,10-13H2,1H3,(H,29,30)/b9-8+
InChIKeySRPRIZCMVQDASK-CMDGGOBGSA-N
XLogP7.48
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.43
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4,4-difluoro-1-methylcyclohexyl)ethenyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole?
The IUPAC name of 2-[(E)-2-(4,4-difluoro-1-methylcyclohexyl)ethenyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole (CID 57400868) is 2-[(E)-2-(4,4-difluoro-1-methylcyclohexyl)ethenyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole.
What is the SMILES notation for 2-[(E)-2-(4,4-difluoro-1-methylcyclohexyl)ethenyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole?
The canonical SMILES for 2-[(E)-2-(4,4-difluoro-1-methylcyclohexyl)ethenyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole is CC1(/C=C/c2nc3ccc(-c4ccccc4C(F)(F)F)cc3[nH]2)CCC(F)(F)CC1.
What is the InChIKey of 2-[(E)-2-(4,4-difluoro-1-methylcyclohexyl)ethenyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole?
The InChIKey is SRPRIZCMVQDASK-CMDGGOBGSA-N. The full InChI is InChI=1S/C23H21F5N2/c1-21(10-12-22(24,25)13-11-21)9-8-20-29-18-7-6-15(14-19(18)30-20)16-4-2-3-5-17(16)23(26,27)28/h2-9,14H,10-13H2,1H3,(H,29,30)/b9-8+.
What are the key properties of 2-[(E)-2-(4,4-difluoro-1-methylcyclohexyl)ethenyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole?
2-[(E)-2-(4,4-difluoro-1-methylcyclohexyl)ethenyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole has a molecular weight of 420.43 g/mol, XLogP of 7.48, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4,4-difluoro-1-methylcyclohexyl)ethenyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole is sourced from PubChem (CID 57400868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).