1-methyl-2-(2,2,2-trifluoroethyl)benzimidazole-5-carbonitrile

C11H8F3N3 — CID 65035685

IUPAC1-methyl-2-(2,2,2-trifluoroethyl)benzimidazole-5-carbonitrile
SMILESCn1c(CC(F)(F)F)nc2cc(C#N)ccc21
InChIInChI=1S/C11H8F3N3/c1-17-9-3-2-7(6-15)4-8(9)16-10(17)5-11(12,13)14/h2-4H,5H2,1H3
InChIKeyPSGKGWADTBCYCY-UHFFFAOYSA-N
MW239.20 g/mol
LogP2.55
Rot. Bonds1

About 1-methyl-2-(2,2,2-trifluoroethyl)benzimidazole-5-carbonitrile

1-methyl-2-(2,2,2-trifluoroethyl)benzimidazole-5-carbonitrile (PubChem CID 65035685) has the molecular formula C11H8F3N3 and a molecular weight of 239.20 g/mol. Its IUPAC name is 1-methyl-2-(2,2,2-trifluoroethyl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name1-methyl-2-(2,2,2-trifluoroethyl)benzimidazole-5-carbonitrile
PubChem CID65035685
Molecular FormulaC11H8F3N3
Molecular Weight239.20 g/mol
Exact Mass239.07
IUPAC Name1-methyl-2-(2,2,2-trifluoroethyl)benzimidazole-5-carbonitrile
SMILESCn1c(CC(F)(F)F)nc2cc(C#N)ccc21
InChIInChI=1S/C11H8F3N3/c1-17-9-3-2-7(6-15)4-8(9)16-10(17)5-11(12,13)14/h2-4H,5H2,1H3
InChIKeyPSGKGWADTBCYCY-UHFFFAOYSA-N
XLogP2.55
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.20
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-fluorophenyl)methyl]-1-methylbenzimidazole-5-carbonitrile
CID 65035576
1-methyl-2-[2-(methylamino)ethyl]benzimidazole-5-carbonitrile
CID 84621917
2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-methylbenzimidazole-5-carbonitrile
CID 103311163
1-methyl-2-(2-propoxyethyl)benzimidazole-5-carbonitrile
CID 65035097
2-tert-butyl-1-methylbenzimidazole-5-carbonitrile
CID 65034926
3-methyl-2-(2,2,2-trifluoroethoxymethyl)benzimidazole-5-carbonitrile
CID 103213093
2-amino-3-(5-cyano-1-methylbenzimidazol-2-yl)propanoic acid
CID 83440746
2-(2-aminopropan-2-yl)-1-methylbenzimidazole-5-carbonitrile
CID 84621919
1-chloro-2-ethylbenzimidazole-5-carbonitrile
CID 141051765
1-methyl-2-(2,4,6-trifluorophenyl)benzimidazole-5-carbonitrile
CID 65100751
1,2-bis(2-methylpropyl)benzimidazole-5-carbonitrile
CID 65040568
3-methyl-2-(methylaminomethyl)benzimidazole-5-carbonitrile
CID 84619675

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(2,2,2-trifluoroethyl)benzimidazole-5-carbonitrile?
The IUPAC name of 1-methyl-2-(2,2,2-trifluoroethyl)benzimidazole-5-carbonitrile (CID 65035685) is 1-methyl-2-(2,2,2-trifluoroethyl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 1-methyl-2-(2,2,2-trifluoroethyl)benzimidazole-5-carbonitrile?
The canonical SMILES for 1-methyl-2-(2,2,2-trifluoroethyl)benzimidazole-5-carbonitrile is Cn1c(CC(F)(F)F)nc2cc(C#N)ccc21.
What is the InChIKey of 1-methyl-2-(2,2,2-trifluoroethyl)benzimidazole-5-carbonitrile?
The InChIKey is PSGKGWADTBCYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3/c1-17-9-3-2-7(6-15)4-8(9)16-10(17)5-11(12,13)14/h2-4H,5H2,1H3.
What are the key properties of 1-methyl-2-(2,2,2-trifluoroethyl)benzimidazole-5-carbonitrile?
1-methyl-2-(2,2,2-trifluoroethyl)benzimidazole-5-carbonitrile has a molecular weight of 239.20 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(2,2,2-trifluoroethyl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 65035685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).