6-isocyanato-2-(trifluoromethyl)-1H-benzimidazole

C9H4F3N3O — CID 169354176

IUPAC6-isocyanato-2-(trifluoromethyl)-1H-benzimidazole
SMILESO=C=Nc1ccc2nc(C(F)(F)F)[nH]c2c1
InChIInChI=1S/C9H4F3N3O/c10-9(11,12)8-14-6-2-1-5(13-4-16)3-7(6)15-8/h1-3H,(H,14,15)
InChIKeyNTXKPGGSDZLBLO-UHFFFAOYSA-N
MW227.15 g/mol
LogP2.55
Rot. Bonds1

About 6-isocyanato-2-(trifluoromethyl)-1H-benzimidazole

6-isocyanato-2-(trifluoromethyl)-1H-benzimidazole (PubChem CID 169354176) has the molecular formula C9H4F3N3O and a molecular weight of 227.15 g/mol. Its IUPAC name is 6-isocyanato-2-(trifluoromethyl)-1H-benzimidazole.

Molecular Properties

Compound Name6-isocyanato-2-(trifluoromethyl)-1H-benzimidazole
PubChem CID169354176
Molecular FormulaC9H4F3N3O
Molecular Weight227.15 g/mol
Exact Mass227.03
IUPAC Name6-isocyanato-2-(trifluoromethyl)-1H-benzimidazole
SMILESO=C=Nc1ccc2nc(C(F)(F)F)[nH]c2c1
InChIInChI=1S/C9H4F3N3O/c10-9(11,12)8-14-6-2-1-5(13-4-16)3-7(6)15-8/h1-3H,(H,14,15)
InChIKeyNTXKPGGSDZLBLO-UHFFFAOYSA-N
XLogP2.55
TPSA58.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.15
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-isocyanato-2-(trifluoromethyl)-1H-benzimidazole?
The IUPAC name of 6-isocyanato-2-(trifluoromethyl)-1H-benzimidazole (CID 169354176) is 6-isocyanato-2-(trifluoromethyl)-1H-benzimidazole.
What is the SMILES notation for 6-isocyanato-2-(trifluoromethyl)-1H-benzimidazole?
The canonical SMILES for 6-isocyanato-2-(trifluoromethyl)-1H-benzimidazole is O=C=Nc1ccc2nc(C(F)(F)F)[nH]c2c1.
What is the InChIKey of 6-isocyanato-2-(trifluoromethyl)-1H-benzimidazole?
The InChIKey is NTXKPGGSDZLBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F3N3O/c10-9(11,12)8-14-6-2-1-5(13-4-16)3-7(6)15-8/h1-3H,(H,14,15).
What are the key properties of 6-isocyanato-2-(trifluoromethyl)-1H-benzimidazole?
6-isocyanato-2-(trifluoromethyl)-1H-benzimidazole has a molecular weight of 227.15 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isocyanato-2-(trifluoromethyl)-1H-benzimidazole is sourced from PubChem (CID 169354176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).