4-[6-(trifluoromethyl)-3-pyridinyl]but-3-en-2-one

C10H8F3NO — CID 67393365

IUPAC4-[6-(trifluoromethyl)-3-pyridinyl]but-3-en-2-one
SMILESCC(=O)C=Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C10H8F3NO/c1-7(15)2-3-8-4-5-9(14-6-8)10(11,12)13/h2-6H,1H3
InChIKeyFMZUAZATCYBDRV-UHFFFAOYSA-N
MW215.17 g/mol
LogP2.70
Rot. Bonds2

About 4-[6-(trifluoromethyl)-3-pyridinyl]but-3-en-2-one

4-[6-(trifluoromethyl)-3-pyridinyl]but-3-en-2-one (PubChem CID 67393365) has the molecular formula C10H8F3NO and a molecular weight of 215.17 g/mol. Its IUPAC name is 4-[6-(trifluoromethyl)-3-pyridinyl]but-3-en-2-one.

Molecular Properties

Compound Name4-[6-(trifluoromethyl)-3-pyridinyl]but-3-en-2-one
PubChem CID67393365
Molecular FormulaC10H8F3NO
Molecular Weight215.17 g/mol
Exact Mass215.06
IUPAC Name4-[6-(trifluoromethyl)-3-pyridinyl]but-3-en-2-one
SMILESCC(=O)C=Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C10H8F3NO/c1-7(15)2-3-8-4-5-9(14-6-8)10(11,12)13/h2-6H,1H3
InChIKeyFMZUAZATCYBDRV-UHFFFAOYSA-N
XLogP2.70
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.17
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(trifluoromethyl)-3-pyridinyl]but-3-en-2-one?
The IUPAC name of 4-[6-(trifluoromethyl)-3-pyridinyl]but-3-en-2-one (CID 67393365) is 4-[6-(trifluoromethyl)-3-pyridinyl]but-3-en-2-one.
What is the SMILES notation for 4-[6-(trifluoromethyl)-3-pyridinyl]but-3-en-2-one?
The canonical SMILES for 4-[6-(trifluoromethyl)-3-pyridinyl]but-3-en-2-one is CC(=O)C=Cc1ccc(C(F)(F)F)nc1.
What is the InChIKey of 4-[6-(trifluoromethyl)-3-pyridinyl]but-3-en-2-one?
The InChIKey is FMZUAZATCYBDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO/c1-7(15)2-3-8-4-5-9(14-6-8)10(11,12)13/h2-6H,1H3.
What are the key properties of 4-[6-(trifluoromethyl)-3-pyridinyl]but-3-en-2-one?
4-[6-(trifluoromethyl)-3-pyridinyl]but-3-en-2-one has a molecular weight of 215.17 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(trifluoromethyl)-3-pyridinyl]but-3-en-2-one is sourced from PubChem (CID 67393365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).