4-(trifluoromethylsulfanyl)-1H-benzimidazole-5-carbaldehyde

C9H5F3N2OS — CID 131606795

IUPAC4-(trifluoromethylsulfanyl)-1H-benzimidazole-5-carbaldehyde
SMILESO=Cc1ccc2[nH]cnc2c1SC(F)(F)F
InChIInChI=1S/C9H5F3N2OS/c10-9(11,12)16-8-5(3-15)1-2-6-7(8)14-4-13-6/h1-4H,(H,13,14)
InChIKeyDOQAULQCHSLOQH-UHFFFAOYSA-N
MW246.21 g/mol
LogP2.99
Rot. Bonds2

About 4-(trifluoromethylsulfanyl)-1H-benzimidazole-5-carbaldehyde

4-(trifluoromethylsulfanyl)-1H-benzimidazole-5-carbaldehyde (PubChem CID 131606795) has the molecular formula C9H5F3N2OS and a molecular weight of 246.21 g/mol. Its IUPAC name is 4-(trifluoromethylsulfanyl)-1H-benzimidazole-5-carbaldehyde.

Molecular Properties

Compound Name4-(trifluoromethylsulfanyl)-1H-benzimidazole-5-carbaldehyde
PubChem CID131606795
Molecular FormulaC9H5F3N2OS
Molecular Weight246.21 g/mol
Exact Mass246.01
IUPAC Name4-(trifluoromethylsulfanyl)-1H-benzimidazole-5-carbaldehyde
SMILESO=Cc1ccc2[nH]cnc2c1SC(F)(F)F
InChIInChI=1S/C9H5F3N2OS/c10-9(11,12)16-8-5(3-15)1-2-6-7(8)14-4-13-6/h1-4H,(H,13,14)
InChIKeyDOQAULQCHSLOQH-UHFFFAOYSA-N
XLogP2.99
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.21
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(bromomethyl)-5-(trifluoromethylsulfanyl)-1H-benzimidazole
CID 131305166
5-bromo-4-(trifluoromethyl)-1H-benzimidazole
CID 122200653
7-hydroxy-1H-benzimidazole-4-carbaldehyde
CID 87374282
4-formyl-1H-benzimidazole-5-carboxamide
CID 130926253
6-(trifluoromethylsulfanyl)-1H-benzimidazole-4-sulfonyl chloride
CID 131293406
2-cyano-4-formyl-3-(trifluoromethylsulfanyl)benzoic acid
CID 134652030
3-(1H-benzimidazol-4-yl)prop-2-enal
CID 169459192
4-fluoro-5-methylsulfanyl-1H-benzimidazole
CID 131073113
2-(trifluoromethylsulfanyl)benzaldehyde
CID 2777842
7-(difluoromethoxy)-1H-benzimidazole-4-carbaldehyde
CID 131545387
4-chloro-5-iodo-1H-benzimidazole
CID 130951078
4-(trifluoromethoxy)-1H-benzimidazole-5-sulfonyl chloride
CID 131392639

Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethylsulfanyl)-1H-benzimidazole-5-carbaldehyde?
The IUPAC name of 4-(trifluoromethylsulfanyl)-1H-benzimidazole-5-carbaldehyde (CID 131606795) is 4-(trifluoromethylsulfanyl)-1H-benzimidazole-5-carbaldehyde.
What is the SMILES notation for 4-(trifluoromethylsulfanyl)-1H-benzimidazole-5-carbaldehyde?
The canonical SMILES for 4-(trifluoromethylsulfanyl)-1H-benzimidazole-5-carbaldehyde is O=Cc1ccc2[nH]cnc2c1SC(F)(F)F.
What is the InChIKey of 4-(trifluoromethylsulfanyl)-1H-benzimidazole-5-carbaldehyde?
The InChIKey is DOQAULQCHSLOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3N2OS/c10-9(11,12)16-8-5(3-15)1-2-6-7(8)14-4-13-6/h1-4H,(H,13,14).
What are the key properties of 4-(trifluoromethylsulfanyl)-1H-benzimidazole-5-carbaldehyde?
4-(trifluoromethylsulfanyl)-1H-benzimidazole-5-carbaldehyde has a molecular weight of 246.21 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethylsulfanyl)-1H-benzimidazole-5-carbaldehyde is sourced from PubChem (CID 131606795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).