2-[2-(1,1,1-trifluoro-2-hydroxypentan-2-yl)phenyl]-6-(trifluoromethyl)-1H-benzimidazole-5-carbonitrile

C20H15F6N3O — CID 87270060

IUPAC2-[2-(1,1,1-trifluoro-2-hydroxypentan-2-yl)phenyl]-6-(trifluoromethyl)-1H-benzimidazole-5-carbonitrile
SMILESCCCC(O)(c1ccccc1-c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1)C(F)(F)F
InChIInChI=1S/C20H15F6N3O/c1-2-7-18(30,20(24,25)26)13-6-4-3-5-12(13)17-28-15-8-11(10-27)14(19(21,22)23)9-16(15)29-17/h3-6,8-9,30H,2,7H2,1H3,(H,28,29)
InChIKeyBCCJNDXKTVFECN-UHFFFAOYSA-N
MW427.35 g/mol
LogP5.67
Rot. Bonds4

About 2-[2-(1,1,1-trifluoro-2-hydroxypentan-2-yl)phenyl]-6-(trifluoromethyl)-1H-benzimidazole-5-carbonitrile

2-[2-(1,1,1-trifluoro-2-hydroxypentan-2-yl)phenyl]-6-(trifluoromethyl)-1H-benzimidazole-5-carbonitrile (PubChem CID 87270060) has the molecular formula C20H15F6N3O and a molecular weight of 427.35 g/mol. Its IUPAC name is 2-[2-(1,1,1-trifluoro-2-hydroxypentan-2-yl)phenyl]-6-(trifluoromethyl)-1H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[2-(1,1,1-trifluoro-2-hydroxypentan-2-yl)phenyl]-6-(trifluoromethyl)-1H-benzimidazole-5-carbonitrile
PubChem CID87270060
Molecular FormulaC20H15F6N3O
Molecular Weight427.35 g/mol
Exact Mass427.11
IUPAC Name2-[2-(1,1,1-trifluoro-2-hydroxypentan-2-yl)phenyl]-6-(trifluoromethyl)-1H-benzimidazole-5-carbonitrile
SMILESCCCC(O)(c1ccccc1-c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1)C(F)(F)F
InChIInChI=1S/C20H15F6N3O/c1-2-7-18(30,20(24,25)26)13-6-4-3-5-12(13)17-28-15-8-11(10-27)14(19(21,22)23)9-16(15)29-17/h3-6,8-9,30H,2,7H2,1H3,(H,28,29)
InChIKeyBCCJNDXKTVFECN-UHFFFAOYSA-N
XLogP5.67
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.35
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,1,1-trifluoro-2-hydroxypentan-2-yl)phenyl]-6-(trifluoromethyl)-1H-benzimidazole-5-carbonitrile?
The IUPAC name of 2-[2-(1,1,1-trifluoro-2-hydroxypentan-2-yl)phenyl]-6-(trifluoromethyl)-1H-benzimidazole-5-carbonitrile (CID 87270060) is 2-[2-(1,1,1-trifluoro-2-hydroxypentan-2-yl)phenyl]-6-(trifluoromethyl)-1H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-[2-(1,1,1-trifluoro-2-hydroxypentan-2-yl)phenyl]-6-(trifluoromethyl)-1H-benzimidazole-5-carbonitrile?
The canonical SMILES for 2-[2-(1,1,1-trifluoro-2-hydroxypentan-2-yl)phenyl]-6-(trifluoromethyl)-1H-benzimidazole-5-carbonitrile is CCCC(O)(c1ccccc1-c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1)C(F)(F)F.
What is the InChIKey of 2-[2-(1,1,1-trifluoro-2-hydroxypentan-2-yl)phenyl]-6-(trifluoromethyl)-1H-benzimidazole-5-carbonitrile?
The InChIKey is BCCJNDXKTVFECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F6N3O/c1-2-7-18(30,20(24,25)26)13-6-4-3-5-12(13)17-28-15-8-11(10-27)14(19(21,22)23)9-16(15)29-17/h3-6,8-9,30H,2,7H2,1H3,(H,28,29).
What are the key properties of 2-[2-(1,1,1-trifluoro-2-hydroxypentan-2-yl)phenyl]-6-(trifluoromethyl)-1H-benzimidazole-5-carbonitrile?
2-[2-(1,1,1-trifluoro-2-hydroxypentan-2-yl)phenyl]-6-(trifluoromethyl)-1H-benzimidazole-5-carbonitrile has a molecular weight of 427.35 g/mol, XLogP of 5.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,1,1-trifluoro-2-hydroxypentan-2-yl)phenyl]-6-(trifluoromethyl)-1H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 87270060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).