1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde

C12H11F3N2O2 — CID 66415652

IUPAC1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde
SMILESO=Cc1cn(CCOCC(F)(F)F)c2ncccc12
InChIInChI=1S/C12H11F3N2O2/c13-12(14,15)8-19-5-4-17-6-9(7-18)10-2-1-3-16-11(10)17/h1-3,6-7H,4-5,8H2
InChIKeyLEASGXNWYNWGAW-UHFFFAOYSA-N
MW272.23 g/mol
LogP2.43
Rot. Bonds5

About 1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde

1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde (PubChem CID 66415652) has the molecular formula C12H11F3N2O2 and a molecular weight of 272.23 g/mol. Its IUPAC name is 1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde
PubChem CID66415652
Molecular FormulaC12H11F3N2O2
Molecular Weight272.23 g/mol
Exact Mass272.08
IUPAC Name1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde
SMILESO=Cc1cn(CCOCC(F)(F)F)c2ncccc12
InChIInChI=1S/C12H11F3N2O2/c13-12(14,15)8-19-5-4-17-6-9(7-18)10-2-1-3-16-11(10)17/h1-3,6-7H,4-5,8H2
InChIKeyLEASGXNWYNWGAW-UHFFFAOYSA-N
XLogP2.43
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde?
The IUPAC name of 1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde (CID 66415652) is 1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde.
What is the SMILES notation for 1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde?
The canonical SMILES for 1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde is O=Cc1cn(CCOCC(F)(F)F)c2ncccc12.
What is the InChIKey of 1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde?
The InChIKey is LEASGXNWYNWGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O2/c13-12(14,15)8-19-5-4-17-6-9(7-18)10-2-1-3-16-11(10)17/h1-3,6-7H,4-5,8H2.
What are the key properties of 1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde?
1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde has a molecular weight of 272.23 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde is sourced from PubChem (CID 66415652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).