4-(trifluoromethylsulfanyl)-1H-benzimidazole-2-carbaldehyde

C9H5F3N2OS — CID 131305927

IUPAC4-(trifluoromethylsulfanyl)-1H-benzimidazole-2-carbaldehyde
SMILESO=Cc1nc2c(SC(F)(F)F)cccc2[nH]1
InChIInChI=1S/C9H5F3N2OS/c10-9(11,12)16-6-3-1-2-5-8(6)14-7(4-15)13-5/h1-4H,(H,13,14)
InChIKeyJYLMPTPZFIGSDT-UHFFFAOYSA-N
MW246.21 g/mol
LogP2.99
Rot. Bonds2

About 4-(trifluoromethylsulfanyl)-1H-benzimidazole-2-carbaldehyde

4-(trifluoromethylsulfanyl)-1H-benzimidazole-2-carbaldehyde (PubChem CID 131305927) has the molecular formula C9H5F3N2OS and a molecular weight of 246.21 g/mol. Its IUPAC name is 4-(trifluoromethylsulfanyl)-1H-benzimidazole-2-carbaldehyde.

Molecular Properties

Compound Name4-(trifluoromethylsulfanyl)-1H-benzimidazole-2-carbaldehyde
PubChem CID131305927
Molecular FormulaC9H5F3N2OS
Molecular Weight246.21 g/mol
Exact Mass246.01
IUPAC Name4-(trifluoromethylsulfanyl)-1H-benzimidazole-2-carbaldehyde
SMILESO=Cc1nc2c(SC(F)(F)F)cccc2[nH]1
InChIInChI=1S/C9H5F3N2OS/c10-9(11,12)16-6-3-1-2-5-8(6)14-7(4-15)13-5/h1-4H,(H,13,14)
InChIKeyJYLMPTPZFIGSDT-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-(trifluoromethylsulfanyl)-1H-benzimidazol-2-amine
CID 131599442
2-formyl-1H-benzimidazole-4-carboxamide
CID 131216974
1,2-bis(trifluoromethylsulfanyl)benzene
CID 90684724
methyl 2-formyl-1H-benzimidazole-4-carboxylate
CID 18354851
2-(trifluoromethylsulfanyl)benzaldehyde
CID 2777842
4-oxo-8-(trifluoromethyl)-3H-quinazoline-2-carbaldehyde
CID 136918023
1H-benzimidazole-2-carbaldehyde;ethane;molecular hydrogen
CID 143522303
4-(trifluoromethylsulfanyl)-1,3-benzoxazole-2-carboxylic acid
CID 118806650
2-(trifluoromethylsulfanyl)phenol
CID 10176507
2-[2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1H-benzimidazole
CID 141198526
4-(disulfanyl)-2-methyl-1H-benzimidazole
CID 126612674
2-methyl-4-methylsulfanyl-1H-benzimidazole;zinc
CID 174200783

Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethylsulfanyl)-1H-benzimidazole-2-carbaldehyde?
The IUPAC name of 4-(trifluoromethylsulfanyl)-1H-benzimidazole-2-carbaldehyde (CID 131305927) is 4-(trifluoromethylsulfanyl)-1H-benzimidazole-2-carbaldehyde.
What is the SMILES notation for 4-(trifluoromethylsulfanyl)-1H-benzimidazole-2-carbaldehyde?
The canonical SMILES for 4-(trifluoromethylsulfanyl)-1H-benzimidazole-2-carbaldehyde is O=Cc1nc2c(SC(F)(F)F)cccc2[nH]1.
What is the InChIKey of 4-(trifluoromethylsulfanyl)-1H-benzimidazole-2-carbaldehyde?
The InChIKey is JYLMPTPZFIGSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3N2OS/c10-9(11,12)16-6-3-1-2-5-8(6)14-7(4-15)13-5/h1-4H,(H,13,14).
What are the key properties of 4-(trifluoromethylsulfanyl)-1H-benzimidazole-2-carbaldehyde?
4-(trifluoromethylsulfanyl)-1H-benzimidazole-2-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-2-carbaldehyde is sourced from PubChem (CID 131305927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).