2-prop-1-en-2-yl-6-(trifluoromethyl)-1H-benzimidazole-5-carbonitrile

C12H8F3N3 — CID 16752310

IUPAC2-prop-1-en-2-yl-6-(trifluoromethyl)-1H-benzimidazole-5-carbonitrile
SMILESC=C(C)c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C12H8F3N3/c1-6(2)11-17-9-3-7(5-16)8(12(13,14)15)4-10(9)18-11/h3-4H,1H2,2H3,(H,17,18)
InChIKeyYGHDXXCYOGHJIG-UHFFFAOYSA-N
MW251.21 g/mol
LogP3.49
Rot. Bonds1

About 2-prop-1-en-2-yl-6-(trifluoromethyl)-1H-benzimidazole-5-carbonitrile

2-prop-1-en-2-yl-6-(trifluoromethyl)-1H-benzimidazole-5-carbonitrile (PubChem CID 16752310) has the molecular formula C12H8F3N3 and a molecular weight of 251.21 g/mol. Its IUPAC name is 2-prop-1-en-2-yl-6-(trifluoromethyl)-1H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-prop-1-en-2-yl-6-(trifluoromethyl)-1H-benzimidazole-5-carbonitrile
PubChem CID16752310
Molecular FormulaC12H8F3N3
Molecular Weight251.21 g/mol
Exact Mass251.07
IUPAC Name2-prop-1-en-2-yl-6-(trifluoromethyl)-1H-benzimidazole-5-carbonitrile
SMILESC=C(C)c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C12H8F3N3/c1-6(2)11-17-9-3-7(5-16)8(12(13,14)15)4-10(9)18-11/h3-4H,1H2,2H3,(H,17,18)
InChIKeyYGHDXXCYOGHJIG-UHFFFAOYSA-N
XLogP3.49
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Bendazol
CID 12132
5,6-Dimethylbenzimidazole
CID 675
2-Phenylbenzimidazole
CID 12855
5-Methylbenzimidazole
CID 11979
2-(Trifluoromethyl)-1H-benzimidazole
CID 67560
2-(4-Fluoro-phenyl)-1H-benzoimidazole
CID 101259
2-(difluoromethyl)-1H-1,3-benzodiazole
CID 597703
4-(1H-1,3-benzodiazol-2-yl)aniline
CID 345677
2-(2-Methylphenyl)-1H-benzimidazole
CID 200946
5,6-Dimethylbenzimidazol-2-ylamine
CID 93125
3-(1H-1,3-benzodiazol-2-yl)aniline
CID 348695
5-(1H-1,3-benzodiazol-2-yl)-2-methylaniline
CID 721011

Frequently Asked Questions

What is the IUPAC name of 2-prop-1-en-2-yl-6-(trifluoromethyl)-1H-benzimidazole-5-carbonitrile?
The IUPAC name of 2-prop-1-en-2-yl-6-(trifluoromethyl)-1H-benzimidazole-5-carbonitrile (CID 16752310) is 2-prop-1-en-2-yl-6-(trifluoromethyl)-1H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-prop-1-en-2-yl-6-(trifluoromethyl)-1H-benzimidazole-5-carbonitrile?
The canonical SMILES for 2-prop-1-en-2-yl-6-(trifluoromethyl)-1H-benzimidazole-5-carbonitrile is C=C(C)c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1.
What is the InChIKey of 2-prop-1-en-2-yl-6-(trifluoromethyl)-1H-benzimidazole-5-carbonitrile?
The InChIKey is YGHDXXCYOGHJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3/c1-6(2)11-17-9-3-7(5-16)8(12(13,14)15)4-10(9)18-11/h3-4H,1H2,2H3,(H,17,18).
What are the key properties of 2-prop-1-en-2-yl-6-(trifluoromethyl)-1H-benzimidazole-5-carbonitrile?
2-prop-1-en-2-yl-6-(trifluoromethyl)-1H-benzimidazole-5-carbonitrile has a molecular weight of 251.21 g/mol, XLogP of 3.49, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-1-en-2-yl-6-(trifluoromethyl)-1H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 16752310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).