1-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)ethanone

C13H16FNO — CID 540424

IUPAC1-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)ethanone
SMILESCC(=O)c1cc(F)c(N2CCCC2)cc1C
InChIInChI=1S/C13H16FNO/c1-9-7-13(15-5-3-4-6-15)12(14)8-11(9)10(2)16/h7-8H,3-6H2,1-2H3
InChIKeyKJOYRYZFLLUEJE-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.94
Rot. Bonds2

About 1-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)ethanone

1-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)ethanone (PubChem CID 540424) has the molecular formula C13H16FNO and a molecular weight of 221.28 g/mol. Its IUPAC name is 1-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)ethanone.

Molecular Properties

Compound Name1-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)ethanone
PubChem CID540424
Molecular FormulaC13H16FNO
Molecular Weight221.28 g/mol
Exact Mass221.12
IUPAC Name1-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)ethanone
SMILESCC(=O)c1cc(F)c(N2CCCC2)cc1C
InChIInChI=1S/C13H16FNO/c1-9-7-13(15-5-3-4-6-15)12(14)8-11(9)10(2)16/h7-8H,3-6H2,1-2H3
InChIKeyKJOYRYZFLLUEJE-UHFFFAOYSA-N
XLogP2.94
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)ethanone?
The IUPAC name of 1-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)ethanone (CID 540424) is 1-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)ethanone.
What is the SMILES notation for 1-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)ethanone?
The canonical SMILES for 1-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)ethanone is CC(=O)c1cc(F)c(N2CCCC2)cc1C.
What is the InChIKey of 1-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)ethanone?
The InChIKey is KJOYRYZFLLUEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO/c1-9-7-13(15-5-3-4-6-15)12(14)8-11(9)10(2)16/h7-8H,3-6H2,1-2H3.
What are the key properties of 1-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)ethanone?
1-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)ethanone has a molecular weight of 221.28 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)ethanone is sourced from PubChem (CID 540424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).