2,2-dimethyl-4-[methyl-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]amino]butanenitrile

C16H19F3N4 — CID 146077578

IUPAC2,2-dimethyl-4-[methyl-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]amino]butanenitrile
SMILESCN(CCC(C)(C)C#N)Cc1nc2ccc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C16H19F3N4/c1-15(2,10-20)6-7-23(3)9-14-21-12-5-4-11(16(17,18)19)8-13(12)22-14/h4-5,8H,6-7,9H2,1-3H3,(H,21,22)
InChIKeyPTACBWHKVRCDJB-UHFFFAOYSA-N
MW324.35 g/mol
LogP3.95
Rot. Bonds5

About 2,2-dimethyl-4-[methyl-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]amino]butanenitrile

2,2-dimethyl-4-[methyl-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]amino]butanenitrile (PubChem CID 146077578) has the molecular formula C16H19F3N4 and a molecular weight of 324.35 g/mol. Its IUPAC name is 2,2-dimethyl-4-[methyl-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]amino]butanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-4-[methyl-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]amino]butanenitrile
PubChem CID146077578
Molecular FormulaC16H19F3N4
Molecular Weight324.35 g/mol
Exact Mass324.16
IUPAC Name2,2-dimethyl-4-[methyl-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]amino]butanenitrile
SMILESCN(CCC(C)(C)C#N)Cc1nc2ccc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C16H19F3N4/c1-15(2,10-20)6-7-23(3)9-14-21-12-5-4-11(16(17,18)19)8-13(12)22-14/h4-5,8H,6-7,9H2,1-3H3,(H,21,22)
InChIKeyPTACBWHKVRCDJB-UHFFFAOYSA-N
XLogP3.95
TPSA55.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[methyl-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]amino]butanenitrile?
The IUPAC name of 2,2-dimethyl-4-[methyl-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]amino]butanenitrile (CID 146077578) is 2,2-dimethyl-4-[methyl-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]amino]butanenitrile.
What is the SMILES notation for 2,2-dimethyl-4-[methyl-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]amino]butanenitrile?
The canonical SMILES for 2,2-dimethyl-4-[methyl-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]amino]butanenitrile is CN(CCC(C)(C)C#N)Cc1nc2ccc(C(F)(F)F)cc2[nH]1.
What is the InChIKey of 2,2-dimethyl-4-[methyl-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]amino]butanenitrile?
The InChIKey is PTACBWHKVRCDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4/c1-15(2,10-20)6-7-23(3)9-14-21-12-5-4-11(16(17,18)19)8-13(12)22-14/h4-5,8H,6-7,9H2,1-3H3,(H,21,22).
What are the key properties of 2,2-dimethyl-4-[methyl-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]amino]butanenitrile?
2,2-dimethyl-4-[methyl-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]amino]butanenitrile has a molecular weight of 324.35 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[methyl-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]amino]butanenitrile is sourced from PubChem (CID 146077578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).