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

C12H14BrFN2O — CID 113319310

IUPAC2-(2-bromo-5-fluoroanilino)-1-pyrrolidin-1-ylethanone
SMILESO=C(CNc1cc(F)ccc1Br)N1CCCC1
InChIInChI=1S/C12H14BrFN2O/c13-10-4-3-9(14)7-11(10)15-8-12(17)16-5-1-2-6-16/h3-4,7,15H,1-2,5-6,8H2
InChIKeyKFOXXFKCQYRWDK-UHFFFAOYSA-N
MW301.16 g/mol
LogP2.62
Rot. Bonds3

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

2-(2-bromo-5-fluoroanilino)-1-pyrrolidin-1-ylethanone (PubChem CID 113319310) has the molecular formula C12H14BrFN2O and a molecular weight of 301.16 g/mol. Its IUPAC name is 2-(2-bromo-5-fluoroanilino)-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(2-bromo-5-fluoroanilino)-1-pyrrolidin-1-ylethanone
PubChem CID113319310
Molecular FormulaC12H14BrFN2O
Molecular Weight301.16 g/mol
Exact Mass300.03
IUPAC Name2-(2-bromo-5-fluoroanilino)-1-pyrrolidin-1-ylethanone
SMILESO=C(CNc1cc(F)ccc1Br)N1CCCC1
InChIInChI=1S/C12H14BrFN2O/c13-10-4-3-9(14)7-11(10)15-8-12(17)16-5-1-2-6-16/h3-4,7,15H,1-2,5-6,8H2
InChIKeyKFOXXFKCQYRWDK-UHFFFAOYSA-N
XLogP2.62
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.16
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-bromo-4-fluoroanilino)-1-piperidin-1-ylethanone
CID 28939346
1-[2-(2-bromo-5-fluoroanilino)acetyl]piperidine-4-carboxylic acid
CID 107636652
2-(2-bromo-5-methylanilino)-1-pyrrolidin-1-ylethanone
CID 82713605
2-(2,4-difluoroanilino)-1-piperidin-1-ylethanone
CID 28582835
2-(2-bromo-5-methoxyanilino)-1-piperidin-1-ylethanone
CID 62401443
5-fluoro-2-[(2-oxo-2-piperidin-1-ylethyl)amino]benzonitrile
CID 79771129
2-(2-amino-4-bromo-5-fluoroanilino)-1-pyrrolidin-1-ylethanone
CID 113405855
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-bromo-4-chloroanilino)-1-piperidin-1-ylethanone
CID 80979229
1-piperidin-1-yl-2-(2,4,5-trifluoroanilino)ethanone
CID 55118306
2-(4-chloro-2-fluoroanilino)-1-pyrrolidin-1-ylethanone
CID 60631356

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-fluoroanilino)-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-(2-bromo-5-fluoroanilino)-1-pyrrolidin-1-ylethanone (CID 113319310) is 2-(2-bromo-5-fluoroanilino)-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(2-bromo-5-fluoroanilino)-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(2-bromo-5-fluoroanilino)-1-pyrrolidin-1-ylethanone is O=C(CNc1cc(F)ccc1Br)N1CCCC1.
What is the InChIKey of 2-(2-bromo-5-fluoroanilino)-1-pyrrolidin-1-ylethanone?
The InChIKey is KFOXXFKCQYRWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2O/c13-10-4-3-9(14)7-11(10)15-8-12(17)16-5-1-2-6-16/h3-4,7,15H,1-2,5-6,8H2.
What are the key properties of 2-(2-bromo-5-fluoroanilino)-1-pyrrolidin-1-ylethanone?
2-(2-bromo-5-fluoroanilino)-1-pyrrolidin-1-ylethanone has a molecular weight of 301.16 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-fluoroanilino)-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 113319310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).