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

C20H19F3N4O — CID 91755031

IUPAC2-[2,2,2-trifluoro-1-(2-methoxy-4,6-dimethylphenyl)-1-(methylamino)ethyl]-3H-benzimidazole-5-carbonitrile
SMILESCNC(c1nc2ccc(C#N)cc2[nH]1)(c1c(C)cc(C)cc1OC)C(F)(F)F
InChIInChI=1S/C20H19F3N4O/c1-11-7-12(2)17(16(8-11)28-4)19(25-3,20(21,22)23)18-26-14-6-5-13(10-24)9-15(14)27-18/h5-9,25H,1-4H3,(H,26,27)
InChIKeyUCKKPCZNZHKBKC-UHFFFAOYSA-N
MW388.39 g/mol
LogP4.09
Rot. Bonds4

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

2-[2,2,2-trifluoro-1-(2-methoxy-4,6-dimethylphenyl)-1-(methylamino)ethyl]-3H-benzimidazole-5-carbonitrile (PubChem CID 91755031) has the molecular formula C20H19F3N4O and a molecular weight of 388.39 g/mol. Its IUPAC name is 2-[2,2,2-trifluoro-1-(2-methoxy-4,6-dimethylphenyl)-1-(methylamino)ethyl]-3H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[2,2,2-trifluoro-1-(2-methoxy-4,6-dimethylphenyl)-1-(methylamino)ethyl]-3H-benzimidazole-5-carbonitrile
PubChem CID91755031
Molecular FormulaC20H19F3N4O
Molecular Weight388.39 g/mol
Exact Mass388.15
IUPAC Name2-[2,2,2-trifluoro-1-(2-methoxy-4,6-dimethylphenyl)-1-(methylamino)ethyl]-3H-benzimidazole-5-carbonitrile
SMILESCNC(c1nc2ccc(C#N)cc2[nH]1)(c1c(C)cc(C)cc1OC)C(F)(F)F
InChIInChI=1S/C20H19F3N4O/c1-11-7-12(2)17(16(8-11)28-4)19(25-3,20(21,22)23)18-26-14-6-5-13(10-24)9-15(14)27-18/h5-9,25H,1-4H3,(H,26,27)
InChIKeyUCKKPCZNZHKBKC-UHFFFAOYSA-N
XLogP4.09
TPSA73.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2,2-trifluoro-1-(2-methoxy-4,6-dimethylphenyl)-1-(methylamino)ethyl]-3H-benzimidazole-5-carbonitrile?
The IUPAC name of 2-[2,2,2-trifluoro-1-(2-methoxy-4,6-dimethylphenyl)-1-(methylamino)ethyl]-3H-benzimidazole-5-carbonitrile (CID 91755031) is 2-[2,2,2-trifluoro-1-(2-methoxy-4,6-dimethylphenyl)-1-(methylamino)ethyl]-3H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-[2,2,2-trifluoro-1-(2-methoxy-4,6-dimethylphenyl)-1-(methylamino)ethyl]-3H-benzimidazole-5-carbonitrile?
The canonical SMILES for 2-[2,2,2-trifluoro-1-(2-methoxy-4,6-dimethylphenyl)-1-(methylamino)ethyl]-3H-benzimidazole-5-carbonitrile is CNC(c1nc2ccc(C#N)cc2[nH]1)(c1c(C)cc(C)cc1OC)C(F)(F)F.
What is the InChIKey of 2-[2,2,2-trifluoro-1-(2-methoxy-4,6-dimethylphenyl)-1-(methylamino)ethyl]-3H-benzimidazole-5-carbonitrile?
The InChIKey is UCKKPCZNZHKBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O/c1-11-7-12(2)17(16(8-11)28-4)19(25-3,20(21,22)23)18-26-14-6-5-13(10-24)9-15(14)27-18/h5-9,25H,1-4H3,(H,26,27).
What are the key properties of 2-[2,2,2-trifluoro-1-(2-methoxy-4,6-dimethylphenyl)-1-(methylamino)ethyl]-3H-benzimidazole-5-carbonitrile?
2-[2,2,2-trifluoro-1-(2-methoxy-4,6-dimethylphenyl)-1-(methylamino)ethyl]-3H-benzimidazole-5-carbonitrile has a molecular weight of 388.39 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2,2-trifluoro-1-(2-methoxy-4,6-dimethylphenyl)-1-(methylamino)ethyl]-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 91755031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).