7,8,12-trifluoro-4-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-3-carbaldehyde

C14H10F3NO2 — CID 91493022

IUPAC7,8,12-trifluoro-4-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-3-carbaldehyde
SMILESO=Cc1cn2c3c(c(F)c(F)cc3c1=O)CCC(F)C2
InChIInChI=1S/C14H10F3NO2/c15-8-1-2-9-12(17)11(16)3-10-13(9)18(5-8)4-7(6-19)14(10)20/h3-4,6,8H,1-2,5H2
InChIKeyCWNHHOFMXQWJRA-UHFFFAOYSA-N
MW281.23 g/mol
LogP2.38
Rot. Bonds1

About 7,8,12-trifluoro-4-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-3-carbaldehyde

7,8,12-trifluoro-4-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-3-carbaldehyde (PubChem CID 91493022) has the molecular formula C14H10F3NO2 and a molecular weight of 281.23 g/mol. Its IUPAC name is 7,8,12-trifluoro-4-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-3-carbaldehyde.

Molecular Properties

Compound Name7,8,12-trifluoro-4-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-3-carbaldehyde
PubChem CID91493022
Molecular FormulaC14H10F3NO2
Molecular Weight281.23 g/mol
Exact Mass281.07
IUPAC Name7,8,12-trifluoro-4-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-3-carbaldehyde
SMILESO=Cc1cn2c3c(c(F)c(F)cc3c1=O)CCC(F)C2
InChIInChI=1S/C14H10F3NO2/c15-8-1-2-9-12(17)11(16)3-10-13(9)18(5-8)4-7(6-19)14(10)20/h3-4,6,8H,1-2,5H2
InChIKeyCWNHHOFMXQWJRA-UHFFFAOYSA-N
XLogP2.38
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.23
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,8,12-trifluoro-4-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-3-carbaldehyde?
The IUPAC name of 7,8,12-trifluoro-4-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-3-carbaldehyde (CID 91493022) is 7,8,12-trifluoro-4-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-3-carbaldehyde.
What is the SMILES notation for 7,8,12-trifluoro-4-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-3-carbaldehyde?
The canonical SMILES for 7,8,12-trifluoro-4-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-3-carbaldehyde is O=Cc1cn2c3c(c(F)c(F)cc3c1=O)CCC(F)C2.
What is the InChIKey of 7,8,12-trifluoro-4-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-3-carbaldehyde?
The InChIKey is CWNHHOFMXQWJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO2/c15-8-1-2-9-12(17)11(16)3-10-13(9)18(5-8)4-7(6-19)14(10)20/h3-4,6,8H,1-2,5H2.
What are the key properties of 7,8,12-trifluoro-4-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-3-carbaldehyde?
7,8,12-trifluoro-4-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-3-carbaldehyde has a molecular weight of 281.23 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8,12-trifluoro-4-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-3-carbaldehyde is sourced from PubChem (CID 91493022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).