3-ethynyl-6-(trifluoromethyl)-1H-pyridin-2-one

C8H4F3NO — CID 171776557

IUPAC3-ethynyl-6-(trifluoromethyl)-1H-pyridin-2-one
SMILESC#Cc1ccc(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C8H4F3NO/c1-2-5-3-4-6(8(9,10)11)12-7(5)13/h1,3-4H,(H,12,13)
InChIKeyHQAFCBILASATEU-UHFFFAOYSA-N
MW187.12 g/mol
LogP1.38
Rot. Bonds

About 3-ethynyl-6-(trifluoromethyl)-1H-pyridin-2-one

3-ethynyl-6-(trifluoromethyl)-1H-pyridin-2-one (PubChem CID 171776557) has the molecular formula C8H4F3NO and a molecular weight of 187.12 g/mol. Its IUPAC name is 3-ethynyl-6-(trifluoromethyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name3-ethynyl-6-(trifluoromethyl)-1H-pyridin-2-one
PubChem CID171776557
Molecular FormulaC8H4F3NO
Molecular Weight187.12 g/mol
Exact Mass187.02
IUPAC Name3-ethynyl-6-(trifluoromethyl)-1H-pyridin-2-one
SMILESC#Cc1ccc(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C8H4F3NO/c1-2-5-3-4-6(8(9,10)11)12-7(5)13/h1,3-4H,(H,12,13)
InChIKeyHQAFCBILASATEU-UHFFFAOYSA-N
XLogP1.38
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.12
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-6-(trifluoromethyl)-1H-pyridin-2-one?
The IUPAC name of 3-ethynyl-6-(trifluoromethyl)-1H-pyridin-2-one (CID 171776557) is 3-ethynyl-6-(trifluoromethyl)-1H-pyridin-2-one.
What is the SMILES notation for 3-ethynyl-6-(trifluoromethyl)-1H-pyridin-2-one?
The canonical SMILES for 3-ethynyl-6-(trifluoromethyl)-1H-pyridin-2-one is C#Cc1ccc(C(F)(F)F)[nH]c1=O.
What is the InChIKey of 3-ethynyl-6-(trifluoromethyl)-1H-pyridin-2-one?
The InChIKey is HQAFCBILASATEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3NO/c1-2-5-3-4-6(8(9,10)11)12-7(5)13/h1,3-4H,(H,12,13).
What are the key properties of 3-ethynyl-6-(trifluoromethyl)-1H-pyridin-2-one?
3-ethynyl-6-(trifluoromethyl)-1H-pyridin-2-one has a molecular weight of 187.12 g/mol, XLogP of 1.38, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-6-(trifluoromethyl)-1H-pyridin-2-one is sourced from PubChem (CID 171776557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).