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

2-(1,1,1-trifluoro-2-hydroxy-3-methylpenta-3,4-dien-2-yl)-6-(trifluoromethyl)-1H-benzimidazole-5-carbonitrile
CID 86614856
2-sulfanylidene-6-(trifluoromethyl)-1,3-dihydrobenzimidazole-5-carbonitrile
CID 134459881
N-[2,4-dicyano-5-(trifluoromethyl)phenyl]-2-methylprop-2-enamide
CID 16756279
5-acetyl-4-amino-2-(trifluoromethyl)benzonitrile
CID 171025887
2-methyl-6-(trifluoromethyl)-1H-benzimidazol-5-amine
CID 162553480
4-acetyl-5-hydroxy-2-(trifluoromethyl)benzonitrile
CID 171019981
1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethanone
CID 67378249
4-methyl-5-sulfanyl-2-(trifluoromethyl)benzonitrile
CID 170995745
4-bromo-2,5-bis(trifluoromethyl)benzonitrile
CID 119007564
4-(hydroxymethyl)-2,5-bis(trifluoromethyl)benzonitrile
CID 118997715
4-methoxy-2,5-bis(trifluoromethyl)benzonitrile
CID 119008587
2-[5-cyano-6-(trifluoromethyl)-1H-indol-2-yl]-2-hydroxypentane-3-sulfinate
CID 174630611

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).