1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]prop-2-ynyl]pyrrolidin-2-one

C12H10F3N3O — CID 122242043

IUPAC1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]prop-2-ynyl]pyrrolidin-2-one
SMILESO=C1CCCN1CC#Cc1nccc(C(F)(F)F)n1
InChIInChI=1S/C12H10F3N3O/c13-12(14,15)9-5-6-16-10(17-9)3-1-7-18-8-2-4-11(18)19/h5-6H,2,4,7-8H2
InChIKeyBJUUXLPHMSRTHK-UHFFFAOYSA-N
MW269.23 g/mol
LogP1.47
Rot. Bonds1

About 1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]prop-2-ynyl]pyrrolidin-2-one

1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]prop-2-ynyl]pyrrolidin-2-one (PubChem CID 122242043) has the molecular formula C12H10F3N3O and a molecular weight of 269.23 g/mol. Its IUPAC name is 1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]prop-2-ynyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]prop-2-ynyl]pyrrolidin-2-one
PubChem CID122242043
Molecular FormulaC12H10F3N3O
Molecular Weight269.23 g/mol
Exact Mass269.08
IUPAC Name1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]prop-2-ynyl]pyrrolidin-2-one
SMILESO=C1CCCN1CC#Cc1nccc(C(F)(F)F)n1
InChIInChI=1S/C12H10F3N3O/c13-12(14,15)9-5-6-16-10(17-9)3-1-7-18-8-2-4-11(18)19/h5-6H,2,4,7-8H2
InChIKeyBJUUXLPHMSRTHK-UHFFFAOYSA-N
XLogP1.47
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]prop-2-ynyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]prop-2-ynyl]pyrrolidin-2-one (CID 122242043) is 1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]prop-2-ynyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]prop-2-ynyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]prop-2-ynyl]pyrrolidin-2-one is O=C1CCCN1CC#Cc1nccc(C(F)(F)F)n1.
What is the InChIKey of 1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]prop-2-ynyl]pyrrolidin-2-one?
The InChIKey is BJUUXLPHMSRTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O/c13-12(14,15)9-5-6-16-10(17-9)3-1-7-18-8-2-4-11(18)19/h5-6H,2,4,7-8H2.
What are the key properties of 1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]prop-2-ynyl]pyrrolidin-2-one?
1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]prop-2-ynyl]pyrrolidin-2-one has a molecular weight of 269.23 g/mol, XLogP of 1.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]prop-2-ynyl]pyrrolidin-2-one is sourced from PubChem (CID 122242043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).