3-amino-1-(5-fluoro-2-pyrrolidin-1-ylphenyl)propan-1-one

C13H17FN2O — CID 117345021

IUPAC3-amino-1-(5-fluoro-2-pyrrolidin-1-ylphenyl)propan-1-one
SMILESNCCC(=O)c1cc(F)ccc1N1CCCC1
InChIInChI=1S/C13H17FN2O/c14-10-3-4-12(16-7-1-2-8-16)11(9-10)13(17)5-6-15/h3-4,9H,1-2,5-8,15H2
InChIKeyBEBZCGLILSZDLT-UHFFFAOYSA-N
MW236.29 g/mol
LogP1.96
Rot. Bonds4

About 3-amino-1-(5-fluoro-2-pyrrolidin-1-ylphenyl)propan-1-one

3-amino-1-(5-fluoro-2-pyrrolidin-1-ylphenyl)propan-1-one (PubChem CID 117345021) has the molecular formula C13H17FN2O and a molecular weight of 236.29 g/mol. Its IUPAC name is 3-amino-1-(5-fluoro-2-pyrrolidin-1-ylphenyl)propan-1-one.

Molecular Properties

Compound Name3-amino-1-(5-fluoro-2-pyrrolidin-1-ylphenyl)propan-1-one
PubChem CID117345021
Molecular FormulaC13H17FN2O
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC Name3-amino-1-(5-fluoro-2-pyrrolidin-1-ylphenyl)propan-1-one
SMILESNCCC(=O)c1cc(F)ccc1N1CCCC1
InChIInChI=1S/C13H17FN2O/c14-10-3-4-12(16-7-1-2-8-16)11(9-10)13(17)5-6-15/h3-4,9H,1-2,5-8,15H2
InChIKeyBEBZCGLILSZDLT-UHFFFAOYSA-N
XLogP1.96
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(5-fluoro-2-pyrrolidin-1-ylphenyl)propan-1-one?
The IUPAC name of 3-amino-1-(5-fluoro-2-pyrrolidin-1-ylphenyl)propan-1-one (CID 117345021) is 3-amino-1-(5-fluoro-2-pyrrolidin-1-ylphenyl)propan-1-one.
What is the SMILES notation for 3-amino-1-(5-fluoro-2-pyrrolidin-1-ylphenyl)propan-1-one?
The canonical SMILES for 3-amino-1-(5-fluoro-2-pyrrolidin-1-ylphenyl)propan-1-one is NCCC(=O)c1cc(F)ccc1N1CCCC1.
What is the InChIKey of 3-amino-1-(5-fluoro-2-pyrrolidin-1-ylphenyl)propan-1-one?
The InChIKey is BEBZCGLILSZDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O/c14-10-3-4-12(16-7-1-2-8-16)11(9-10)13(17)5-6-15/h3-4,9H,1-2,5-8,15H2.
What are the key properties of 3-amino-1-(5-fluoro-2-pyrrolidin-1-ylphenyl)propan-1-one?
3-amino-1-(5-fluoro-2-pyrrolidin-1-ylphenyl)propan-1-one has a molecular weight of 236.29 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(5-fluoro-2-pyrrolidin-1-ylphenyl)propan-1-one is sourced from PubChem (CID 117345021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).