4-(bromomethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-one

C10H9BrF3N3O — CID 168506362

IUPAC4-(bromomethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-one
SMILESO=C1CC(CBr)CN1c1nccc(C(F)(F)F)n1
InChIInChI=1S/C10H9BrF3N3O/c11-4-6-3-8(18)17(5-6)9-15-2-1-7(16-9)10(12,13)14/h1-2,6H,3-5H2
InChIKeyVQJFZUDFPMWKGA-UHFFFAOYSA-N
MW324.10 g/mol
LogP2.24
Rot. Bonds2

About 4-(bromomethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-one

4-(bromomethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-one (PubChem CID 168506362) has the molecular formula C10H9BrF3N3O and a molecular weight of 324.10 g/mol. Its IUPAC name is 4-(bromomethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-one
PubChem CID168506362
Molecular FormulaC10H9BrF3N3O
Molecular Weight324.10 g/mol
Exact Mass322.99
IUPAC Name4-(bromomethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-one
SMILESO=C1CC(CBr)CN1c1nccc(C(F)(F)F)n1
InChIInChI=1S/C10H9BrF3N3O/c11-4-6-3-8(18)17(5-6)9-15-2-1-7(16-9)10(12,13)14/h1-2,6H,3-5H2
InChIKeyVQJFZUDFPMWKGA-UHFFFAOYSA-N
XLogP2.24
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.10
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-one?
The IUPAC name of 4-(bromomethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-one (CID 168506362) is 4-(bromomethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 4-(bromomethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-one?
The canonical SMILES for 4-(bromomethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-one is O=C1CC(CBr)CN1c1nccc(C(F)(F)F)n1.
What is the InChIKey of 4-(bromomethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-one?
The InChIKey is VQJFZUDFPMWKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF3N3O/c11-4-6-3-8(18)17(5-6)9-15-2-1-7(16-9)10(12,13)14/h1-2,6H,3-5H2.
What are the key properties of 4-(bromomethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-one?
4-(bromomethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-one has a molecular weight of 324.10 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 168506362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).