3-but-2-enyl-6-(trifluoromethyl)pyrimidin-4-one

C9H9F3N2O — CID 54128429

IUPAC3-but-2-enyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESCC=CCn1cnc(C(F)(F)F)cc1=O
InChIInChI=1S/C9H9F3N2O/c1-2-3-4-14-6-13-7(5-8(14)15)9(10,11)12/h2-3,5-6H,4H2,1H3
InChIKeyNSPFLGQZDXFPSS-UHFFFAOYSA-N
MW218.18 g/mol
LogP1.84
Rot. Bonds2

About 3-but-2-enyl-6-(trifluoromethyl)pyrimidin-4-one

3-but-2-enyl-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 54128429) has the molecular formula C9H9F3N2O and a molecular weight of 218.18 g/mol. Its IUPAC name is 3-but-2-enyl-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-but-2-enyl-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID54128429
Molecular FormulaC9H9F3N2O
Molecular Weight218.18 g/mol
Exact Mass218.07
IUPAC Name3-but-2-enyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESCC=CCn1cnc(C(F)(F)F)cc1=O
InChIInChI=1S/C9H9F3N2O/c1-2-3-4-14-6-13-7(5-8(14)15)9(10,11)12/h2-3,5-6H,4H2,1H3
InChIKeyNSPFLGQZDXFPSS-UHFFFAOYSA-N
XLogP1.84
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.18
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-but-2-enyl-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-but-2-enyl-6-(trifluoromethyl)pyrimidin-4-one (CID 54128429) is 3-but-2-enyl-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-but-2-enyl-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-but-2-enyl-6-(trifluoromethyl)pyrimidin-4-one is CC=CCn1cnc(C(F)(F)F)cc1=O.
What is the InChIKey of 3-but-2-enyl-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is NSPFLGQZDXFPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O/c1-2-3-4-14-6-13-7(5-8(14)15)9(10,11)12/h2-3,5-6H,4H2,1H3.
What are the key properties of 3-but-2-enyl-6-(trifluoromethyl)pyrimidin-4-one?
3-but-2-enyl-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 218.18 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-enyl-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 54128429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).