2-(2-amino-4-bromo-5-fluoroanilino)-1-pyrrolidin-1-ylethanone

C12H15BrFN3O — CID 113405855

IUPAC2-(2-amino-4-bromo-5-fluoroanilino)-1-pyrrolidin-1-ylethanone
SMILESNc1cc(Br)c(F)cc1NCC(=O)N1CCCC1
InChIInChI=1S/C12H15BrFN3O/c13-8-5-10(15)11(6-9(8)14)16-7-12(18)17-3-1-2-4-17/h5-6,16H,1-4,7,15H2
InChIKeyIOZMZKIKOBFKOE-UHFFFAOYSA-N
MW316.17 g/mol
LogP2.20
Rot. Bonds3

About 2-(2-amino-4-bromo-5-fluoroanilino)-1-pyrrolidin-1-ylethanone

2-(2-amino-4-bromo-5-fluoroanilino)-1-pyrrolidin-1-ylethanone (PubChem CID 113405855) has the molecular formula C12H15BrFN3O and a molecular weight of 316.17 g/mol. Its IUPAC name is 2-(2-amino-4-bromo-5-fluoroanilino)-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(2-amino-4-bromo-5-fluoroanilino)-1-pyrrolidin-1-ylethanone
PubChem CID113405855
Molecular FormulaC12H15BrFN3O
Molecular Weight316.17 g/mol
Exact Mass315.04
IUPAC Name2-(2-amino-4-bromo-5-fluoroanilino)-1-pyrrolidin-1-ylethanone
SMILESNc1cc(Br)c(F)cc1NCC(=O)N1CCCC1
InChIInChI=1S/C12H15BrFN3O/c13-8-5-10(15)11(6-9(8)14)16-7-12(18)17-3-1-2-4-17/h5-6,16H,1-4,7,15H2
InChIKeyIOZMZKIKOBFKOE-UHFFFAOYSA-N
XLogP2.20
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.17
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(5-bromo-4-fluoro-2-methylanilino)-1-pyrrolidin-1-ylethanone
CID 103238734
1-(azepan-1-yl)-2-(5-bromo-4-fluoro-2-methylanilino)ethanone
CID 103238791
2-(2-amino-4-bromo-5-fluoroanilino)acetamide
CID 66111662
2-(5-bromo-4-fluoro-2-nitroanilino)-1-pyrrolidin-1-ylethanone
CID 116737296
1-piperidin-1-yl-2-(2,4,5-trifluoroanilino)ethanone
CID 55118306
2-(2-bromo-5-fluoroanilino)-1-pyrrolidin-1-ylethanone
CID 113319310
2-(2-bromo-4-fluoroanilino)-1-piperidin-1-ylethanone
CID 28939346
2-(2,4-difluoroanilino)-1-piperidin-1-ylethanone
CID 28582835
2-(5-bromo-2,4-difluoroanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 102853568
4-bromo-5-fluoro-1-N-(3-pyrrolidin-1-ylpropyl)benzene-1,2-diamine
CID 66110748
2-(2-amino-5-bromo-4-fluoroanilino)-N-propan-2-ylacetamide
CID 116735525
1-(azepan-1-yl)-2-(2,5-difluoro-4-methylanilino)ethanone
CID 103585764

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-bromo-5-fluoroanilino)-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-(2-amino-4-bromo-5-fluoroanilino)-1-pyrrolidin-1-ylethanone (CID 113405855) is 2-(2-amino-4-bromo-5-fluoroanilino)-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(2-amino-4-bromo-5-fluoroanilino)-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(2-amino-4-bromo-5-fluoroanilino)-1-pyrrolidin-1-ylethanone is Nc1cc(Br)c(F)cc1NCC(=O)N1CCCC1.
What is the InChIKey of 2-(2-amino-4-bromo-5-fluoroanilino)-1-pyrrolidin-1-ylethanone?
The InChIKey is IOZMZKIKOBFKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFN3O/c13-8-5-10(15)11(6-9(8)14)16-7-12(18)17-3-1-2-4-17/h5-6,16H,1-4,7,15H2.
What are the key properties of 2-(2-amino-4-bromo-5-fluoroanilino)-1-pyrrolidin-1-ylethanone?
2-(2-amino-4-bromo-5-fluoroanilino)-1-pyrrolidin-1-ylethanone has a molecular weight of 316.17 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-bromo-5-fluoroanilino)-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 113405855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).