3-bromo-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one

C11H11BrFNO — CID 18978811

IUPAC3-bromo-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one
SMILESO=C1C(Br)CCN1Cc1ccc(F)cc1
InChIInChI=1S/C11H11BrFNO/c12-10-5-6-14(11(10)15)7-8-1-3-9(13)4-2-8/h1-4,10H,5-7H2
InChIKeyHDTQESZNKSYXKN-UHFFFAOYSA-N
MW272.12 g/mol
LogP2.32
Rot. Bonds2

About 3-bromo-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one

3-bromo-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one (PubChem CID 18978811) has the molecular formula C11H11BrFNO and a molecular weight of 272.12 g/mol. Its IUPAC name is 3-bromo-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-bromo-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one
PubChem CID18978811
Molecular FormulaC11H11BrFNO
Molecular Weight272.12 g/mol
Exact Mass271.00
IUPAC Name3-bromo-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one
SMILESO=C1C(Br)CCN1Cc1ccc(F)cc1
InChIInChI=1S/C11H11BrFNO/c12-10-5-6-14(11(10)15)7-8-1-3-9(13)4-2-8/h1-4,10H,5-7H2
InChIKeyHDTQESZNKSYXKN-UHFFFAOYSA-N
XLogP2.32
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.12
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-bromo-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one?
The IUPAC name of 3-bromo-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one (CID 18978811) is 3-bromo-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 3-bromo-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 3-bromo-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one is O=C1C(Br)CCN1Cc1ccc(F)cc1.
What is the InChIKey of 3-bromo-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one?
The InChIKey is HDTQESZNKSYXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFNO/c12-10-5-6-14(11(10)15)7-8-1-3-9(13)4-2-8/h1-4,10H,5-7H2.
What are the key properties of 3-bromo-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one?
3-bromo-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one has a molecular weight of 272.12 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 18978811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).