2-(2-bromo-6-chloro-4-fluoroanilino)-1-pyrrolidin-1-ylethanone

C12H13BrClFN2O — CID 104878314

IUPAC2-(2-bromo-6-chloro-4-fluoroanilino)-1-pyrrolidin-1-ylethanone
SMILESO=C(CNc1c(Cl)cc(F)cc1Br)N1CCCC1
InChIInChI=1S/C12H13BrClFN2O/c13-9-5-8(15)6-10(14)12(9)16-7-11(18)17-3-1-2-4-17/h5-6,16H,1-4,7H2
InChIKeyPGEHJZQSCRWUCI-UHFFFAOYSA-N
MW335.60 g/mol
LogP3.28
Rot. Bonds3

About 2-(2-bromo-6-chloro-4-fluoroanilino)-1-pyrrolidin-1-ylethanone

2-(2-bromo-6-chloro-4-fluoroanilino)-1-pyrrolidin-1-ylethanone (PubChem CID 104878314) has the molecular formula C12H13BrClFN2O and a molecular weight of 335.60 g/mol. Its IUPAC name is 2-(2-bromo-6-chloro-4-fluoroanilino)-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(2-bromo-6-chloro-4-fluoroanilino)-1-pyrrolidin-1-ylethanone
PubChem CID104878314
Molecular FormulaC12H13BrClFN2O
Molecular Weight335.60 g/mol
Exact Mass333.99
IUPAC Name2-(2-bromo-6-chloro-4-fluoroanilino)-1-pyrrolidin-1-ylethanone
SMILESO=C(CNc1c(Cl)cc(F)cc1Br)N1CCCC1
InChIInChI=1S/C12H13BrClFN2O/c13-9-5-8(15)6-10(14)12(9)16-7-11(18)17-3-1-2-4-17/h5-6,16H,1-4,7H2
InChIKeyPGEHJZQSCRWUCI-UHFFFAOYSA-N
XLogP3.28
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.60
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-6-chloro-4-fluoroanilino)-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-(2-bromo-6-chloro-4-fluoroanilino)-1-pyrrolidin-1-ylethanone (CID 104878314) is 2-(2-bromo-6-chloro-4-fluoroanilino)-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(2-bromo-6-chloro-4-fluoroanilino)-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(2-bromo-6-chloro-4-fluoroanilino)-1-pyrrolidin-1-ylethanone is O=C(CNc1c(Cl)cc(F)cc1Br)N1CCCC1.
What is the InChIKey of 2-(2-bromo-6-chloro-4-fluoroanilino)-1-pyrrolidin-1-ylethanone?
The InChIKey is PGEHJZQSCRWUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClFN2O/c13-9-5-8(15)6-10(14)12(9)16-7-11(18)17-3-1-2-4-17/h5-6,16H,1-4,7H2.
What are the key properties of 2-(2-bromo-6-chloro-4-fluoroanilino)-1-pyrrolidin-1-ylethanone?
2-(2-bromo-6-chloro-4-fluoroanilino)-1-pyrrolidin-1-ylethanone has a molecular weight of 335.60 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-6-chloro-4-fluoroanilino)-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 104878314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).