2-(1,1,1-trifluoro-2-hydroxy-3-methylpenta-3,4-dien-2-yl)-6-(trifluoromethyl)-1H-benzimidazole-5-carbonitrile

C15H9F6N3O — CID 86614856

IUPAC2-(1,1,1-trifluoro-2-hydroxy-3-methylpenta-3,4-dien-2-yl)-6-(trifluoromethyl)-1H-benzimidazole-5-carbonitrile
SMILESC=C=C(C)C(O)(c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1)C(F)(F)F
InChIInChI=1S/C15H9F6N3O/c1-3-7(2)13(25,15(19,20)21)12-23-10-4-8(6-22)9(14(16,17)18)5-11(10)24-12/h4-5,25H,1H2,2H3,(H,23,24)
InChIKeyYCYDWLPLMVDXMK-UHFFFAOYSA-N
MW361.25 g/mol
LogP3.93
Rot. Bonds2

About 2-(1,1,1-trifluoro-2-hydroxy-3-methylpenta-3,4-dien-2-yl)-6-(trifluoromethyl)-1H-benzimidazole-5-carbonitrile

2-(1,1,1-trifluoro-2-hydroxy-3-methylpenta-3,4-dien-2-yl)-6-(trifluoromethyl)-1H-benzimidazole-5-carbonitrile (PubChem CID 86614856) has the molecular formula C15H9F6N3O and a molecular weight of 361.25 g/mol. Its IUPAC name is 2-(1,1,1-trifluoro-2-hydroxy-3-methylpenta-3,4-dien-2-yl)-6-(trifluoromethyl)-1H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-(1,1,1-trifluoro-2-hydroxy-3-methylpenta-3,4-dien-2-yl)-6-(trifluoromethyl)-1H-benzimidazole-5-carbonitrile
PubChem CID86614856
Molecular FormulaC15H9F6N3O
Molecular Weight361.25 g/mol
Exact Mass361.06
IUPAC Name2-(1,1,1-trifluoro-2-hydroxy-3-methylpenta-3,4-dien-2-yl)-6-(trifluoromethyl)-1H-benzimidazole-5-carbonitrile
SMILESC=C=C(C)C(O)(c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1)C(F)(F)F
InChIInChI=1S/C15H9F6N3O/c1-3-7(2)13(25,15(19,20)21)12-23-10-4-8(6-22)9(14(16,17)18)5-11(10)24-12/h4-5,25H,1H2,2H3,(H,23,24)
InChIKeyYCYDWLPLMVDXMK-UHFFFAOYSA-N
XLogP3.93
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.25
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-prop-1-en-2-yl-6-(trifluoromethyl)-1H-benzimidazole-5-carbonitrile
CID 16752310
2-sulfanylidene-6-(trifluoromethyl)-1,3-dihydrobenzimidazole-5-carbonitrile
CID 134459881
5-acetyl-4-amino-2-(trifluoromethyl)benzonitrile
CID 171025887
2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]propan-2-ol
CID 81455714
4-bromo-2,5-bis(trifluoromethyl)benzonitrile
CID 119007564
1-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]ethanone
CID 83450578
2-methyl-6-(trifluoromethyl)-1H-benzimidazol-5-amine
CID 162553480
2-(5,6-dimethyl-1H-benzimidazol-2-yl)-1,1,1-trifluoropropan-2-amine
CID 79798998
2-(5,6-difluoro-1H-benzimidazol-2-yl)-1,1,1-trifluoropropan-2-amine
CID 79798993
4-acetyl-5-hydroxy-2-(trifluoromethyl)benzonitrile
CID 171019981
5-[2,4-bis(trifluoromethyl)phenyl]-6-chloro-2-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole
CID 86699574
2-(5,6-difluoro-1H-benzimidazol-2-yl)propan-2-ol
CID 62803874

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,1-trifluoro-2-hydroxy-3-methylpenta-3,4-dien-2-yl)-6-(trifluoromethyl)-1H-benzimidazole-5-carbonitrile?
The IUPAC name of 2-(1,1,1-trifluoro-2-hydroxy-3-methylpenta-3,4-dien-2-yl)-6-(trifluoromethyl)-1H-benzimidazole-5-carbonitrile (CID 86614856) is 2-(1,1,1-trifluoro-2-hydroxy-3-methylpenta-3,4-dien-2-yl)-6-(trifluoromethyl)-1H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-(1,1,1-trifluoro-2-hydroxy-3-methylpenta-3,4-dien-2-yl)-6-(trifluoromethyl)-1H-benzimidazole-5-carbonitrile?
The canonical SMILES for 2-(1,1,1-trifluoro-2-hydroxy-3-methylpenta-3,4-dien-2-yl)-6-(trifluoromethyl)-1H-benzimidazole-5-carbonitrile is C=C=C(C)C(O)(c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1)C(F)(F)F.
What is the InChIKey of 2-(1,1,1-trifluoro-2-hydroxy-3-methylpenta-3,4-dien-2-yl)-6-(trifluoromethyl)-1H-benzimidazole-5-carbonitrile?
The InChIKey is YCYDWLPLMVDXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F6N3O/c1-3-7(2)13(25,15(19,20)21)12-23-10-4-8(6-22)9(14(16,17)18)5-11(10)24-12/h4-5,25H,1H2,2H3,(H,23,24).
What are the key properties of 2-(1,1,1-trifluoro-2-hydroxy-3-methylpenta-3,4-dien-2-yl)-6-(trifluoromethyl)-1H-benzimidazole-5-carbonitrile?
2-(1,1,1-trifluoro-2-hydroxy-3-methylpenta-3,4-dien-2-yl)-6-(trifluoromethyl)-1H-benzimidazole-5-carbonitrile has a molecular weight of 361.25 g/mol, XLogP of 3.93, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,1-trifluoro-2-hydroxy-3-methylpenta-3,4-dien-2-yl)-6-(trifluoromethyl)-1H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 86614856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).