2-[2,2,2-trifluoro-1-methoxy-1-(2-methoxy-4,6-dimethylphenyl)ethyl]-3H-benzimidazole-5-carbonitrile

C20H18F3N3O2 — CID 118049871

IUPAC2-[2,2,2-trifluoro-1-methoxy-1-(2-methoxy-4,6-dimethylphenyl)ethyl]-3H-benzimidazole-5-carbonitrile
SMILESCOc1cc(C)cc(C)c1C(OC)(c1nc2ccc(C#N)cc2[nH]1)C(F)(F)F
InChIInChI=1S/C20H18F3N3O2/c1-11-7-12(2)17(16(8-11)27-3)19(28-4,20(21,22)23)18-25-14-6-5-13(10-24)9-15(14)26-18/h5-9H,1-4H3,(H,25,26)
InChIKeyJNXUKFKSQBOVHD-UHFFFAOYSA-N
MW389.38 g/mol
LogP4.51
Rot. Bonds4

About 2-[2,2,2-trifluoro-1-methoxy-1-(2-methoxy-4,6-dimethylphenyl)ethyl]-3H-benzimidazole-5-carbonitrile

2-[2,2,2-trifluoro-1-methoxy-1-(2-methoxy-4,6-dimethylphenyl)ethyl]-3H-benzimidazole-5-carbonitrile (PubChem CID 118049871) has the molecular formula C20H18F3N3O2 and a molecular weight of 389.38 g/mol. Its IUPAC name is 2-[2,2,2-trifluoro-1-methoxy-1-(2-methoxy-4,6-dimethylphenyl)ethyl]-3H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[2,2,2-trifluoro-1-methoxy-1-(2-methoxy-4,6-dimethylphenyl)ethyl]-3H-benzimidazole-5-carbonitrile
PubChem CID118049871
Molecular FormulaC20H18F3N3O2
Molecular Weight389.38 g/mol
Exact Mass389.14
IUPAC Name2-[2,2,2-trifluoro-1-methoxy-1-(2-methoxy-4,6-dimethylphenyl)ethyl]-3H-benzimidazole-5-carbonitrile
SMILESCOc1cc(C)cc(C)c1C(OC)(c1nc2ccc(C#N)cc2[nH]1)C(F)(F)F
InChIInChI=1S/C20H18F3N3O2/c1-11-7-12(2)17(16(8-11)27-3)19(28-4,20(21,22)23)18-25-14-6-5-13(10-24)9-15(14)26-18/h5-9H,1-4H3,(H,25,26)
InChIKeyJNXUKFKSQBOVHD-UHFFFAOYSA-N
XLogP4.51
TPSA70.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2,2,2-trifluoro-1-methoxy-1-(2-methoxy-4,6-dimethylphenyl)ethyl]-3H-benzimidazole-5-carbonitrile with MolForge

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Related Compounds

2-[1-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2,2,2-trifluoro-1-(methylamino)ethyl]-3H-benzimidazole-5-carbonitrile
CID 118059164
2-[1-methoxy-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-3H-benzimidazole-5-carbonitrile
CID 71812266
2-[1-(2,2-dihydroxyethylamino)-2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-3H-benzimidazole-5-carbonitrile
CID 123549971
2-[1-(5,7-dimethyl-1H-indol-4-yl)-1-methoxyethyl]-3H-benzimidazole-5-carbonitrile
CID 86701604
2-(1,1,2,2-tetrafluoroethyl)-3H-benzimidazole-5-carbonitrile
CID 79660838
2-[1-[amino(dihydroxy)methoxy]-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-3H-benzimidazole-5-carbonitrile
CID 123440574
2-[1-(6-cyano-1H-benzimidazol-2-yl)-1-(5-ethyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoroethoxy]acetic acid
CID 86701662
2-(4-methylphenyl)-3H-benzimidazole-5-carbonitrile
CID 10489821
2-[2,2,2-trifluoro-1-hydroxy-1-[5-[(R)-hydroxy(methylamino)methyl]-7-methyl-1H-indol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile
CID 90057030
2-ethyl-3H-benzimidazole-5-carbonitrile
CID 70184762
2-formyl-3H-benzimidazole-5-carbonitrile
CID 72942417
[4-[1-(6-cyano-1H-benzimidazol-2-yl)-1-(methylamino)ethyl]-5,7-dimethylindol-1-yl] thiohypoiodite
CID 126733642

Frequently Asked Questions

What is the IUPAC name of 2-[2,2,2-trifluoro-1-methoxy-1-(2-methoxy-4,6-dimethylphenyl)ethyl]-3H-benzimidazole-5-carbonitrile?
The IUPAC name of 2-[2,2,2-trifluoro-1-methoxy-1-(2-methoxy-4,6-dimethylphenyl)ethyl]-3H-benzimidazole-5-carbonitrile (CID 118049871) is 2-[2,2,2-trifluoro-1-methoxy-1-(2-methoxy-4,6-dimethylphenyl)ethyl]-3H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-[2,2,2-trifluoro-1-methoxy-1-(2-methoxy-4,6-dimethylphenyl)ethyl]-3H-benzimidazole-5-carbonitrile?
The canonical SMILES for 2-[2,2,2-trifluoro-1-methoxy-1-(2-methoxy-4,6-dimethylphenyl)ethyl]-3H-benzimidazole-5-carbonitrile is COc1cc(C)cc(C)c1C(OC)(c1nc2ccc(C#N)cc2[nH]1)C(F)(F)F.
What is the InChIKey of 2-[2,2,2-trifluoro-1-methoxy-1-(2-methoxy-4,6-dimethylphenyl)ethyl]-3H-benzimidazole-5-carbonitrile?
The InChIKey is JNXUKFKSQBOVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2/c1-11-7-12(2)17(16(8-11)27-3)19(28-4,20(21,22)23)18-25-14-6-5-13(10-24)9-15(14)26-18/h5-9H,1-4H3,(H,25,26).
What are the key properties of 2-[2,2,2-trifluoro-1-methoxy-1-(2-methoxy-4,6-dimethylphenyl)ethyl]-3H-benzimidazole-5-carbonitrile?
2-[2,2,2-trifluoro-1-methoxy-1-(2-methoxy-4,6-dimethylphenyl)ethyl]-3H-benzimidazole-5-carbonitrile has a molecular weight of 389.38 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2,2-trifluoro-1-methoxy-1-(2-methoxy-4,6-dimethylphenyl)ethyl]-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 118049871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).