3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propanal

C9H8F3NO2 — CID 87788863

IUPAC3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propanal
SMILESO=CCCn1cccc(C(F)(F)F)c1=O
InChIInChI=1S/C9H8F3NO2/c10-9(11,12)7-3-1-4-13(8(7)15)5-2-6-14/h1,3-4,6H,2,5H2
InChIKeyINJHNSSMZIZOEM-UHFFFAOYSA-N
MW219.16 g/mol
LogP1.46
Rot. Bonds3

About 3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propanal

3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propanal (PubChem CID 87788863) has the molecular formula C9H8F3NO2 and a molecular weight of 219.16 g/mol. Its IUPAC name is 3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propanal.

Molecular Properties

Compound Name3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propanal
PubChem CID87788863
Molecular FormulaC9H8F3NO2
Molecular Weight219.16 g/mol
Exact Mass219.05
IUPAC Name3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propanal
SMILESO=CCCn1cccc(C(F)(F)F)c1=O
InChIInChI=1S/C9H8F3NO2/c10-9(11,12)7-3-1-4-13(8(7)15)5-2-6-14/h1,3-4,6H,2,5H2
InChIKeyINJHNSSMZIZOEM-UHFFFAOYSA-N
XLogP1.46
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.16
LogP ≤ 51.46
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 3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propanal?
The IUPAC name of 3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propanal (CID 87788863) is 3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propanal.
What is the SMILES notation for 3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propanal?
The canonical SMILES for 3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propanal is O=CCCn1cccc(C(F)(F)F)c1=O.
What is the InChIKey of 3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propanal?
The InChIKey is INJHNSSMZIZOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO2/c10-9(11,12)7-3-1-4-13(8(7)15)5-2-6-14/h1,3-4,6H,2,5H2.
What are the key properties of 3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propanal?
3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propanal has a molecular weight of 219.16 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propanal is sourced from PubChem (CID 87788863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).