2-(2-bromo-4-fluoroanilino)-1-pyrrolidin-1-ylpropan-1-one

C13H16BrFN2O — CID 43119481

IUPAC2-(2-bromo-4-fluoroanilino)-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(Nc1ccc(F)cc1Br)C(=O)N1CCCC1
InChIInChI=1S/C13H16BrFN2O/c1-9(13(18)17-6-2-3-7-17)16-12-5-4-10(15)8-11(12)14/h4-5,8-9,16H,2-3,6-7H2,1H3
InChIKeyQVMKFTJMDSCUSU-UHFFFAOYSA-N
MW315.19 g/mol
LogP3.01
Rot. Bonds3

About 2-(2-bromo-4-fluoroanilino)-1-pyrrolidin-1-ylpropan-1-one

2-(2-bromo-4-fluoroanilino)-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 43119481) has the molecular formula C13H16BrFN2O and a molecular weight of 315.19 g/mol. Its IUPAC name is 2-(2-bromo-4-fluoroanilino)-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-(2-bromo-4-fluoroanilino)-1-pyrrolidin-1-ylpropan-1-one
PubChem CID43119481
Molecular FormulaC13H16BrFN2O
Molecular Weight315.19 g/mol
Exact Mass314.04
IUPAC Name2-(2-bromo-4-fluoroanilino)-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(Nc1ccc(F)cc1Br)C(=O)N1CCCC1
InChIInChI=1S/C13H16BrFN2O/c1-9(13(18)17-6-2-3-7-17)16-12-5-4-10(15)8-11(12)14/h4-5,8-9,16H,2-3,6-7H2,1H3
InChIKeyQVMKFTJMDSCUSU-UHFFFAOYSA-N
XLogP3.01
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.19
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(2-bromo-4-fluoroanilino)-1-pyrrolidin-1-ylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-fluoro-2-iodoanilino)-1-piperidin-1-ylpropan-1-one
CID 79768419
5-fluoro-2-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]benzonitrile
CID 82016089
2-(2,5-dibromoanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 54955580
1-(azepan-1-yl)-2-(5-bromo-2-fluoroanilino)propan-1-one
CID 43555646
2-(2-bromo-4-fluoroanilino)-1-piperidin-1-ylethanone
CID 28939346
1-pyrrolidin-1-yl-2-(2,4,5-trifluoroanilino)propan-1-one
CID 62815898
2-(2,4-dimethylanilino)-1-piperidin-1-ylpropan-1-one
CID 43083827
2-(2-bromo-5-chloro-4-methylanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 104723342
2-(5-bromo-2-methylanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 43806052
2-(2-bromo-4-fluoroanilino)-N-ethylpropanamide
CID 43119470
1-(azepan-1-yl)-2-(2-bromo-4-fluorophenoxy)propan-1-one
CID 43086571
1-(azepan-1-yl)-2-(2-fluoroanilino)propan-1-one
CID 43086908

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-fluoroanilino)-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2-(2-bromo-4-fluoroanilino)-1-pyrrolidin-1-ylpropan-1-one (CID 43119481) is 2-(2-bromo-4-fluoroanilino)-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2-(2-bromo-4-fluoroanilino)-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2-(2-bromo-4-fluoroanilino)-1-pyrrolidin-1-ylpropan-1-one is CC(Nc1ccc(F)cc1Br)C(=O)N1CCCC1.
What is the InChIKey of 2-(2-bromo-4-fluoroanilino)-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is QVMKFTJMDSCUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O/c1-9(13(18)17-6-2-3-7-17)16-12-5-4-10(15)8-11(12)14/h4-5,8-9,16H,2-3,6-7H2,1H3.
What are the key properties of 2-(2-bromo-4-fluoroanilino)-1-pyrrolidin-1-ylpropan-1-one?
2-(2-bromo-4-fluoroanilino)-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 315.19 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-fluoroanilino)-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 43119481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).