1-(2-bromo-6-chloro-4-fluorophenyl)-3-(propan-2-ylamino)pyrrolidin-2-one

C13H15BrClFN2O — CID 107617203

IUPAC1-(2-bromo-6-chloro-4-fluorophenyl)-3-(propan-2-ylamino)pyrrolidin-2-one
SMILESCC(C)NC1CCN(c2c(Cl)cc(F)cc2Br)C1=O
InChIInChI=1S/C13H15BrClFN2O/c1-7(2)17-11-3-4-18(13(11)19)12-9(14)5-8(16)6-10(12)15/h5-7,11,17H,3-4H2,1-2H3
InChIKeyMPCWXLFVIWVTSO-UHFFFAOYSA-N
MW349.63 g/mol
LogP3.34
Rot. Bonds3

About 1-(2-bromo-6-chloro-4-fluorophenyl)-3-(propan-2-ylamino)pyrrolidin-2-one

1-(2-bromo-6-chloro-4-fluorophenyl)-3-(propan-2-ylamino)pyrrolidin-2-one (PubChem CID 107617203) has the molecular formula C13H15BrClFN2O and a molecular weight of 349.63 g/mol. Its IUPAC name is 1-(2-bromo-6-chloro-4-fluorophenyl)-3-(propan-2-ylamino)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-bromo-6-chloro-4-fluorophenyl)-3-(propan-2-ylamino)pyrrolidin-2-one
PubChem CID107617203
Molecular FormulaC13H15BrClFN2O
Molecular Weight349.63 g/mol
Exact Mass348.00
IUPAC Name1-(2-bromo-6-chloro-4-fluorophenyl)-3-(propan-2-ylamino)pyrrolidin-2-one
SMILESCC(C)NC1CCN(c2c(Cl)cc(F)cc2Br)C1=O
InChIInChI=1S/C13H15BrClFN2O/c1-7(2)17-11-3-4-18(13(11)19)12-9(14)5-8(16)6-10(12)15/h5-7,11,17H,3-4H2,1-2H3
InChIKeyMPCWXLFVIWVTSO-UHFFFAOYSA-N
XLogP3.34
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.63
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-6-chloro-4-fluorophenyl)-3-(propan-2-ylamino)pyrrolidin-2-one?
The IUPAC name of 1-(2-bromo-6-chloro-4-fluorophenyl)-3-(propan-2-ylamino)pyrrolidin-2-one (CID 107617203) is 1-(2-bromo-6-chloro-4-fluorophenyl)-3-(propan-2-ylamino)pyrrolidin-2-one.
What is the SMILES notation for 1-(2-bromo-6-chloro-4-fluorophenyl)-3-(propan-2-ylamino)pyrrolidin-2-one?
The canonical SMILES for 1-(2-bromo-6-chloro-4-fluorophenyl)-3-(propan-2-ylamino)pyrrolidin-2-one is CC(C)NC1CCN(c2c(Cl)cc(F)cc2Br)C1=O.
What is the InChIKey of 1-(2-bromo-6-chloro-4-fluorophenyl)-3-(propan-2-ylamino)pyrrolidin-2-one?
The InChIKey is MPCWXLFVIWVTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClFN2O/c1-7(2)17-11-3-4-18(13(11)19)12-9(14)5-8(16)6-10(12)15/h5-7,11,17H,3-4H2,1-2H3.
What are the key properties of 1-(2-bromo-6-chloro-4-fluorophenyl)-3-(propan-2-ylamino)pyrrolidin-2-one?
1-(2-bromo-6-chloro-4-fluorophenyl)-3-(propan-2-ylamino)pyrrolidin-2-one has a molecular weight of 349.63 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-6-chloro-4-fluorophenyl)-3-(propan-2-ylamino)pyrrolidin-2-one is sourced from PubChem (CID 107617203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).