1-(fluoromethyl)-6-(5-formyl-2,3-dihydro-1,4-benzodioxin-3-yl)benzimidazole-2-carbaldehyde

C18H13FN2O4 — CID 126575092

IUPAC1-(fluoromethyl)-6-(5-formyl-2,3-dihydro-1,4-benzodioxin-3-yl)benzimidazole-2-carbaldehyde
SMILESO=Cc1cccc2c1OC(c1ccc3nc(C=O)n(CF)c3c1)CO2
InChIInChI=1S/C18H13FN2O4/c19-10-21-14-6-11(4-5-13(14)20-17(21)8-23)16-9-24-15-3-1-2-12(7-22)18(15)25-16/h1-8,16H,9-10H2
InChIKeyDJVPUBPBBCCADY-UHFFFAOYSA-N
MW340.31 g/mol
LogP3.10
Rot. Bonds4

About 1-(fluoromethyl)-6-(5-formyl-2,3-dihydro-1,4-benzodioxin-3-yl)benzimidazole-2-carbaldehyde

1-(fluoromethyl)-6-(5-formyl-2,3-dihydro-1,4-benzodioxin-3-yl)benzimidazole-2-carbaldehyde (PubChem CID 126575092) has the molecular formula C18H13FN2O4 and a molecular weight of 340.31 g/mol. Its IUPAC name is 1-(fluoromethyl)-6-(5-formyl-2,3-dihydro-1,4-benzodioxin-3-yl)benzimidazole-2-carbaldehyde.

Molecular Properties

Compound Name1-(fluoromethyl)-6-(5-formyl-2,3-dihydro-1,4-benzodioxin-3-yl)benzimidazole-2-carbaldehyde
PubChem CID126575092
Molecular FormulaC18H13FN2O4
Molecular Weight340.31 g/mol
Exact Mass340.09
IUPAC Name1-(fluoromethyl)-6-(5-formyl-2,3-dihydro-1,4-benzodioxin-3-yl)benzimidazole-2-carbaldehyde
SMILESO=Cc1cccc2c1OC(c1ccc3nc(C=O)n(CF)c3c1)CO2
InChIInChI=1S/C18H13FN2O4/c19-10-21-14-6-11(4-5-13(14)20-17(21)8-23)16-9-24-15-3-1-2-12(7-22)18(15)25-16/h1-8,16H,9-10H2
InChIKeyDJVPUBPBBCCADY-UHFFFAOYSA-N
XLogP3.10
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(fluoromethyl)-6-(5-formyl-2,3-dihydro-1,4-benzodioxin-3-yl)benzimidazole-2-carbaldehyde?
The IUPAC name of 1-(fluoromethyl)-6-(5-formyl-2,3-dihydro-1,4-benzodioxin-3-yl)benzimidazole-2-carbaldehyde (CID 126575092) is 1-(fluoromethyl)-6-(5-formyl-2,3-dihydro-1,4-benzodioxin-3-yl)benzimidazole-2-carbaldehyde.
What is the SMILES notation for 1-(fluoromethyl)-6-(5-formyl-2,3-dihydro-1,4-benzodioxin-3-yl)benzimidazole-2-carbaldehyde?
The canonical SMILES for 1-(fluoromethyl)-6-(5-formyl-2,3-dihydro-1,4-benzodioxin-3-yl)benzimidazole-2-carbaldehyde is O=Cc1cccc2c1OC(c1ccc3nc(C=O)n(CF)c3c1)CO2.
What is the InChIKey of 1-(fluoromethyl)-6-(5-formyl-2,3-dihydro-1,4-benzodioxin-3-yl)benzimidazole-2-carbaldehyde?
The InChIKey is DJVPUBPBBCCADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2O4/c19-10-21-14-6-11(4-5-13(14)20-17(21)8-23)16-9-24-15-3-1-2-12(7-22)18(15)25-16/h1-8,16H,9-10H2.
What are the key properties of 1-(fluoromethyl)-6-(5-formyl-2,3-dihydro-1,4-benzodioxin-3-yl)benzimidazole-2-carbaldehyde?
1-(fluoromethyl)-6-(5-formyl-2,3-dihydro-1,4-benzodioxin-3-yl)benzimidazole-2-carbaldehyde has a molecular weight of 340.31 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(fluoromethyl)-6-(5-formyl-2,3-dihydro-1,4-benzodioxin-3-yl)benzimidazole-2-carbaldehyde is sourced from PubChem (CID 126575092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).