(3S)-3-bromo-1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-2-one

C11H10BrClFNO — CID 86327531

IUPAC(3S)-3-bromo-1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-2-one
SMILESO=C1[C@@H](Br)CCN1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C11H10BrClFNO/c12-8-3-4-15(11(8)16)6-7-1-2-10(14)9(13)5-7/h1-2,5,8H,3-4,6H2/t8-/m0/s1
InChIKeyCOFSBMZSZGJQCF-QMMMGPOBSA-N
MW306.56 g/mol
LogP2.97
Rot. Bonds2

About (3S)-3-bromo-1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-2-one

(3S)-3-bromo-1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-2-one (PubChem CID 86327531) has the molecular formula C11H10BrClFNO and a molecular weight of 306.56 g/mol. Its IUPAC name is (3S)-3-bromo-1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-bromo-1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-2-one
PubChem CID86327531
Molecular FormulaC11H10BrClFNO
Molecular Weight306.56 g/mol
Exact Mass304.96
IUPAC Name(3S)-3-bromo-1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-2-one
SMILESO=C1[C@@H](Br)CCN1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C11H10BrClFNO/c12-8-3-4-15(11(8)16)6-7-1-2-10(14)9(13)5-7/h1-2,5,8H,3-4,6H2/t8-/m0/s1
InChIKeyCOFSBMZSZGJQCF-QMMMGPOBSA-N
XLogP2.97
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.56
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-bromo-1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-2-one?
The IUPAC name of (3S)-3-bromo-1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-2-one (CID 86327531) is (3S)-3-bromo-1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-bromo-1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for (3S)-3-bromo-1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-2-one is O=C1[C@@H](Br)CCN1Cc1ccc(F)c(Cl)c1.
What is the InChIKey of (3S)-3-bromo-1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-2-one?
The InChIKey is COFSBMZSZGJQCF-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H10BrClFNO/c12-8-3-4-15(11(8)16)6-7-1-2-10(14)9(13)5-7/h1-2,5,8H,3-4,6H2/t8-/m0/s1.
What are the key properties of (3S)-3-bromo-1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-2-one?
(3S)-3-bromo-1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-2-one has a molecular weight of 306.56 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-bromo-1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 86327531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).