2-(5-bromo-4-fluoro-2-methylanilino)-1-pyrrolidin-1-ylethanone

C13H16BrFN2O — CID 103238734

IUPAC2-(5-bromo-4-fluoro-2-methylanilino)-1-pyrrolidin-1-ylethanone
SMILESCc1cc(F)c(Br)cc1NCC(=O)N1CCCC1
InChIInChI=1S/C13H16BrFN2O/c1-9-6-11(15)10(14)7-12(9)16-8-13(18)17-4-2-3-5-17/h6-7,16H,2-5,8H2,1H3
InChIKeyYUYHQZYDYYPYKS-UHFFFAOYSA-N
MW315.19 g/mol
LogP2.93
Rot. Bonds3

About 2-(5-bromo-4-fluoro-2-methylanilino)-1-pyrrolidin-1-ylethanone

2-(5-bromo-4-fluoro-2-methylanilino)-1-pyrrolidin-1-ylethanone (PubChem CID 103238734) has the molecular formula C13H16BrFN2O and a molecular weight of 315.19 g/mol. Its IUPAC name is 2-(5-bromo-4-fluoro-2-methylanilino)-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(5-bromo-4-fluoro-2-methylanilino)-1-pyrrolidin-1-ylethanone
PubChem CID103238734
Molecular FormulaC13H16BrFN2O
Molecular Weight315.19 g/mol
Exact Mass314.04
IUPAC Name2-(5-bromo-4-fluoro-2-methylanilino)-1-pyrrolidin-1-ylethanone
SMILESCc1cc(F)c(Br)cc1NCC(=O)N1CCCC1
InChIInChI=1S/C13H16BrFN2O/c1-9-6-11(15)10(14)7-12(9)16-8-13(18)17-4-2-3-5-17/h6-7,16H,2-5,8H2,1H3
InChIKeyYUYHQZYDYYPYKS-UHFFFAOYSA-N
XLogP2.93
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 ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(azepan-1-yl)-2-(5-bromo-4-fluoro-2-methylanilino)ethanone
CID 103238791
2-(2-amino-4-bromo-5-fluoroanilino)-1-pyrrolidin-1-ylethanone
CID 113405855
1-(azepan-1-yl)-2-(2,5-difluoro-4-methylanilino)ethanone
CID 103585764
2-(5-bromo-4-fluoro-2-nitroanilino)-1-pyrrolidin-1-ylethanone
CID 116737296
2-(5-bromo-2,4-difluoroanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 102853568
N-(5-bromo-4-fluoro-2-methylphenyl)azepane-1-carboxamide
CID 103274750
2-(5-bromo-2-methylanilino)-1-pyrrolidin-1-ylethanone
CID 43806024
1-(azepan-1-yl)-2-(4-bromo-2-methylanilino)ethanone
CID 28572456
2-(2-bromo-5-fluoroanilino)-1-pyrrolidin-1-ylethanone
CID 113319310
2-(2-bromo-5-methylanilino)-1-pyrrolidin-1-ylethanone
CID 82713605
2-(2-fluoro-4-methylanilino)-1-piperidin-1-ylethanone
CID 28826126
2-(2-bromo-4-fluoroanilino)-1-piperidin-1-ylethanone
CID 28939346

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-4-fluoro-2-methylanilino)-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-(5-bromo-4-fluoro-2-methylanilino)-1-pyrrolidin-1-ylethanone (CID 103238734) is 2-(5-bromo-4-fluoro-2-methylanilino)-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(5-bromo-4-fluoro-2-methylanilino)-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(5-bromo-4-fluoro-2-methylanilino)-1-pyrrolidin-1-ylethanone is Cc1cc(F)c(Br)cc1NCC(=O)N1CCCC1.
What is the InChIKey of 2-(5-bromo-4-fluoro-2-methylanilino)-1-pyrrolidin-1-ylethanone?
The InChIKey is YUYHQZYDYYPYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O/c1-9-6-11(15)10(14)7-12(9)16-8-13(18)17-4-2-3-5-17/h6-7,16H,2-5,8H2,1H3.
What are the key properties of 2-(5-bromo-4-fluoro-2-methylanilino)-1-pyrrolidin-1-ylethanone?
2-(5-bromo-4-fluoro-2-methylanilino)-1-pyrrolidin-1-ylethanone has a molecular weight of 315.19 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-4-fluoro-2-methylanilino)-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 103238734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).