5-(1,1-difluoroethyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbaldehyde

C8H8F3N3O — CID 137412599

IUPAC5-(1,1-difluoroethyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbaldehyde
SMILESCC(F)(F)C1CC(F)c2nc(C=O)nn21
InChIInChI=1S/C8H8F3N3O/c1-8(10,11)5-2-4(9)7-12-6(3-15)13-14(5)7/h3-5H,2H2,1H3
InChIKeyVZOKBHYWPWLQCP-UHFFFAOYSA-N
MW219.17 g/mol
LogP1.70
Rot. Bonds2

About 5-(1,1-difluoroethyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbaldehyde

5-(1,1-difluoroethyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbaldehyde (PubChem CID 137412599) has the molecular formula C8H8F3N3O and a molecular weight of 219.17 g/mol. Its IUPAC name is 5-(1,1-difluoroethyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbaldehyde.

Molecular Properties

Compound Name5-(1,1-difluoroethyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbaldehyde
PubChem CID137412599
Molecular FormulaC8H8F3N3O
Molecular Weight219.17 g/mol
Exact Mass219.06
IUPAC Name5-(1,1-difluoroethyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbaldehyde
SMILESCC(F)(F)C1CC(F)c2nc(C=O)nn21
InChIInChI=1S/C8H8F3N3O/c1-8(10,11)5-2-4(9)7-12-6(3-15)13-14(5)7/h3-5H,2H2,1H3
InChIKeyVZOKBHYWPWLQCP-UHFFFAOYSA-N
XLogP1.70
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.17
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1-difluoroethyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbaldehyde?
The IUPAC name of 5-(1,1-difluoroethyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbaldehyde (CID 137412599) is 5-(1,1-difluoroethyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbaldehyde.
What is the SMILES notation for 5-(1,1-difluoroethyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbaldehyde?
The canonical SMILES for 5-(1,1-difluoroethyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbaldehyde is CC(F)(F)C1CC(F)c2nc(C=O)nn21.
What is the InChIKey of 5-(1,1-difluoroethyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbaldehyde?
The InChIKey is VZOKBHYWPWLQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3O/c1-8(10,11)5-2-4(9)7-12-6(3-15)13-14(5)7/h3-5H,2H2,1H3.
What are the key properties of 5-(1,1-difluoroethyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbaldehyde?
5-(1,1-difluoroethyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbaldehyde has a molecular weight of 219.17 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-difluoroethyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbaldehyde is sourced from PubChem (CID 137412599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).