3-methyl-2-(2,2,2-trifluoroethoxymethyl)benzimidazole-5-carbonitrile

C12H10F3N3O — CID 103213093

IUPAC3-methyl-2-(2,2,2-trifluoroethoxymethyl)benzimidazole-5-carbonitrile
SMILESCn1c(COCC(F)(F)F)nc2ccc(C#N)cc21
InChIInChI=1S/C12H10F3N3O/c1-18-10-4-8(5-16)2-3-9(10)17-11(18)6-19-7-12(13,14)15/h2-4H,6-7H2,1H3
InChIKeyGHUMETNXUYKALI-UHFFFAOYSA-N
MW269.23 g/mol
LogP2.52
Rot. Bonds3

About 3-methyl-2-(2,2,2-trifluoroethoxymethyl)benzimidazole-5-carbonitrile

3-methyl-2-(2,2,2-trifluoroethoxymethyl)benzimidazole-5-carbonitrile (PubChem CID 103213093) has the molecular formula C12H10F3N3O and a molecular weight of 269.23 g/mol. Its IUPAC name is 3-methyl-2-(2,2,2-trifluoroethoxymethyl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-methyl-2-(2,2,2-trifluoroethoxymethyl)benzimidazole-5-carbonitrile
PubChem CID103213093
Molecular FormulaC12H10F3N3O
Molecular Weight269.23 g/mol
Exact Mass269.08
IUPAC Name3-methyl-2-(2,2,2-trifluoroethoxymethyl)benzimidazole-5-carbonitrile
SMILESCn1c(COCC(F)(F)F)nc2ccc(C#N)cc21
InChIInChI=1S/C12H10F3N3O/c1-18-10-4-8(5-16)2-3-9(10)17-11(18)6-19-7-12(13,14)15/h2-4H,6-7H2,1H3
InChIKeyGHUMETNXUYKALI-UHFFFAOYSA-N
XLogP2.52
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-methyl-2-(2,2,2-trifluoroethoxymethyl)benzimidazol-5-yl]methanamine
CID 103213116
3-methyl-2-(trifluoromethyl)benzimidazole-5-carbonitrile
CID 68973116
3-methyl-2-(methylaminomethyl)benzimidazole-5-carbonitrile
CID 84619675
2-(3-methoxypropyl)-3-methylbenzimidazole-5-carbonitrile
CID 113444267
1-methyl-2-(2,2,2-trifluoroethyl)benzimidazole-5-carbonitrile
CID 65035685
2-butyl-3-methylbenzimidazole-5-carbonitrile
CID 104712322
2-(cyclopropylmethyl)-3-methylbenzimidazole-5-carbonitrile
CID 104712508
3-methyl-2-(2-phenoxyethyl)benzimidazole-5-carbonitrile
CID 104712639
3-methyl-2-(2-pyrrolidin-1-ylethyl)benzimidazole-5-carbonitrile
CID 104712740
2-[2-(cyclopropylamino)ethyl]-3-methylbenzimidazole-5-carbonitrile
CID 84629734
3-methyl-2-(pyrrolidin-3-ylmethyl)benzimidazole-5-carbonitrile
CID 84629732
3-methyl-2-[2-(oxolan-2-yl)ethyl]benzimidazole-5-carbonitrile
CID 104712445

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2,2,2-trifluoroethoxymethyl)benzimidazole-5-carbonitrile?
The IUPAC name of 3-methyl-2-(2,2,2-trifluoroethoxymethyl)benzimidazole-5-carbonitrile (CID 103213093) is 3-methyl-2-(2,2,2-trifluoroethoxymethyl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 3-methyl-2-(2,2,2-trifluoroethoxymethyl)benzimidazole-5-carbonitrile?
The canonical SMILES for 3-methyl-2-(2,2,2-trifluoroethoxymethyl)benzimidazole-5-carbonitrile is Cn1c(COCC(F)(F)F)nc2ccc(C#N)cc21.
What is the InChIKey of 3-methyl-2-(2,2,2-trifluoroethoxymethyl)benzimidazole-5-carbonitrile?
The InChIKey is GHUMETNXUYKALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O/c1-18-10-4-8(5-16)2-3-9(10)17-11(18)6-19-7-12(13,14)15/h2-4H,6-7H2,1H3.
What are the key properties of 3-methyl-2-(2,2,2-trifluoroethoxymethyl)benzimidazole-5-carbonitrile?
3-methyl-2-(2,2,2-trifluoroethoxymethyl)benzimidazole-5-carbonitrile has a molecular weight of 269.23 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2,2,2-trifluoroethoxymethyl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 103213093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).