2-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]propanedial

C11H10F3NO2 — CID 166650530

IUPAC2-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]propanedial
SMILESCC(c1ccc(C(F)(F)F)nc1)C(C=O)C=O
InChIInChI=1S/C11H10F3NO2/c1-7(9(5-16)6-17)8-2-3-10(15-4-8)11(12,13)14/h2-7,9H,1H3
InChIKeyLKUQCDJKHJSRBI-UHFFFAOYSA-N
MW245.20 g/mol
LogP2.22
Rot. Bonds4

About 2-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]propanedial

2-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]propanedial (PubChem CID 166650530) has the molecular formula C11H10F3NO2 and a molecular weight of 245.20 g/mol. Its IUPAC name is 2-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]propanedial.

Molecular Properties

Compound Name2-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]propanedial
PubChem CID166650530
Molecular FormulaC11H10F3NO2
Molecular Weight245.20 g/mol
Exact Mass245.07
IUPAC Name2-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]propanedial
SMILESCC(c1ccc(C(F)(F)F)nc1)C(C=O)C=O
InChIInChI=1S/C11H10F3NO2/c1-7(9(5-16)6-17)8-2-3-10(15-4-8)11(12,13)14/h2-7,9H,1H3
InChIKeyLKUQCDJKHJSRBI-UHFFFAOYSA-N
XLogP2.22
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.20
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]propanedial with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]propanedial?
The IUPAC name of 2-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]propanedial (CID 166650530) is 2-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]propanedial.
What is the SMILES notation for 2-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]propanedial?
The canonical SMILES for 2-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]propanedial is CC(c1ccc(C(F)(F)F)nc1)C(C=O)C=O.
What is the InChIKey of 2-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]propanedial?
The InChIKey is LKUQCDJKHJSRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO2/c1-7(9(5-16)6-17)8-2-3-10(15-4-8)11(12,13)14/h2-7,9H,1H3.
What are the key properties of 2-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]propanedial?
2-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]propanedial has a molecular weight of 245.20 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]propanedial is sourced from PubChem (CID 166650530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).