5-[(5-bromo-2-fluorophenyl)methyl]-5-propan-2-ylpyrrolidin-2-one

C14H17BrFNO — CID 113441409

IUPAC5-[(5-bromo-2-fluorophenyl)methyl]-5-propan-2-ylpyrrolidin-2-one
SMILESCC(C)C1(Cc2cc(Br)ccc2F)CCC(=O)N1
InChIInChI=1S/C14H17BrFNO/c1-9(2)14(6-5-13(18)17-14)8-10-7-11(15)3-4-12(10)16/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyLQJVQBCUDWCTPL-UHFFFAOYSA-N
MW314.20 g/mol
LogP3.44
Rot. Bonds3

About 5-[(5-bromo-2-fluorophenyl)methyl]-5-propan-2-ylpyrrolidin-2-one

5-[(5-bromo-2-fluorophenyl)methyl]-5-propan-2-ylpyrrolidin-2-one (PubChem CID 113441409) has the molecular formula C14H17BrFNO and a molecular weight of 314.20 g/mol. Its IUPAC name is 5-[(5-bromo-2-fluorophenyl)methyl]-5-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name5-[(5-bromo-2-fluorophenyl)methyl]-5-propan-2-ylpyrrolidin-2-one
PubChem CID113441409
Molecular FormulaC14H17BrFNO
Molecular Weight314.20 g/mol
Exact Mass313.05
IUPAC Name5-[(5-bromo-2-fluorophenyl)methyl]-5-propan-2-ylpyrrolidin-2-one
SMILESCC(C)C1(Cc2cc(Br)ccc2F)CCC(=O)N1
InChIInChI=1S/C14H17BrFNO/c1-9(2)14(6-5-13(18)17-14)8-10-7-11(15)3-4-12(10)16/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyLQJVQBCUDWCTPL-UHFFFAOYSA-N
XLogP3.44
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.20
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-2-fluorophenyl)methyl]-5-propan-2-ylpyrrolidin-2-one?
The IUPAC name of 5-[(5-bromo-2-fluorophenyl)methyl]-5-propan-2-ylpyrrolidin-2-one (CID 113441409) is 5-[(5-bromo-2-fluorophenyl)methyl]-5-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for 5-[(5-bromo-2-fluorophenyl)methyl]-5-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for 5-[(5-bromo-2-fluorophenyl)methyl]-5-propan-2-ylpyrrolidin-2-one is CC(C)C1(Cc2cc(Br)ccc2F)CCC(=O)N1.
What is the InChIKey of 5-[(5-bromo-2-fluorophenyl)methyl]-5-propan-2-ylpyrrolidin-2-one?
The InChIKey is LQJVQBCUDWCTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO/c1-9(2)14(6-5-13(18)17-14)8-10-7-11(15)3-4-12(10)16/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,18).
What are the key properties of 5-[(5-bromo-2-fluorophenyl)methyl]-5-propan-2-ylpyrrolidin-2-one?
5-[(5-bromo-2-fluorophenyl)methyl]-5-propan-2-ylpyrrolidin-2-one has a molecular weight of 314.20 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-2-fluorophenyl)methyl]-5-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 113441409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).