2-(3,7-dimethylocta-2,6-dienylsulfanyl)-6-(trifluoromethyl)-1H-benzimidazole

C18H21F3N2S — CID 67916028

IUPAC2-(3,7-dimethylocta-2,6-dienylsulfanyl)-6-(trifluoromethyl)-1H-benzimidazole
SMILESCC(C)=CCCC(C)=CCSc1nc2ccc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C18H21F3N2S/c1-12(2)5-4-6-13(3)9-10-24-17-22-15-8-7-14(18(19,20)21)11-16(15)23-17/h5,7-9,11H,4,6,10H2,1-3H3,(H,22,23)
InChIKeyQMVUKWGYFLFFCR-UHFFFAOYSA-N
MW354.44 g/mol
LogP6.37
Rot. Bonds6

About 2-(3,7-dimethylocta-2,6-dienylsulfanyl)-6-(trifluoromethyl)-1H-benzimidazole

2-(3,7-dimethylocta-2,6-dienylsulfanyl)-6-(trifluoromethyl)-1H-benzimidazole (PubChem CID 67916028) has the molecular formula C18H21F3N2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 2-(3,7-dimethylocta-2,6-dienylsulfanyl)-6-(trifluoromethyl)-1H-benzimidazole.

Molecular Properties

Compound Name2-(3,7-dimethylocta-2,6-dienylsulfanyl)-6-(trifluoromethyl)-1H-benzimidazole
PubChem CID67916028
Molecular FormulaC18H21F3N2S
Molecular Weight354.44 g/mol
Exact Mass354.14
IUPAC Name2-(3,7-dimethylocta-2,6-dienylsulfanyl)-6-(trifluoromethyl)-1H-benzimidazole
SMILESCC(C)=CCCC(C)=CCSc1nc2ccc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C18H21F3N2S/c1-12(2)5-4-6-13(3)9-10-24-17-22-15-8-7-14(18(19,20)21)11-16(15)23-17/h5,7-9,11H,4,6,10H2,1-3H3,(H,22,23)
InChIKeyQMVUKWGYFLFFCR-UHFFFAOYSA-N
XLogP6.37
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.44
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dimethylocta-2,6-dienylsulfanyl)-6-(trifluoromethyl)-1H-benzimidazole?
The IUPAC name of 2-(3,7-dimethylocta-2,6-dienylsulfanyl)-6-(trifluoromethyl)-1H-benzimidazole (CID 67916028) is 2-(3,7-dimethylocta-2,6-dienylsulfanyl)-6-(trifluoromethyl)-1H-benzimidazole.
What is the SMILES notation for 2-(3,7-dimethylocta-2,6-dienylsulfanyl)-6-(trifluoromethyl)-1H-benzimidazole?
The canonical SMILES for 2-(3,7-dimethylocta-2,6-dienylsulfanyl)-6-(trifluoromethyl)-1H-benzimidazole is CC(C)=CCCC(C)=CCSc1nc2ccc(C(F)(F)F)cc2[nH]1.
What is the InChIKey of 2-(3,7-dimethylocta-2,6-dienylsulfanyl)-6-(trifluoromethyl)-1H-benzimidazole?
The InChIKey is QMVUKWGYFLFFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2S/c1-12(2)5-4-6-13(3)9-10-24-17-22-15-8-7-14(18(19,20)21)11-16(15)23-17/h5,7-9,11H,4,6,10H2,1-3H3,(H,22,23).
What are the key properties of 2-(3,7-dimethylocta-2,6-dienylsulfanyl)-6-(trifluoromethyl)-1H-benzimidazole?
2-(3,7-dimethylocta-2,6-dienylsulfanyl)-6-(trifluoromethyl)-1H-benzimidazole has a molecular weight of 354.44 g/mol, XLogP of 6.37, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7-dimethylocta-2,6-dienylsulfanyl)-6-(trifluoromethyl)-1H-benzimidazole is sourced from PubChem (CID 67916028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).