(4S)-1-benzyl-4-(bromomethyl)-3,3-difluoropyrrolidin-2-one

C12H12BrF2NO — CID 129385793

IUPAC(4S)-1-benzyl-4-(bromomethyl)-3,3-difluoropyrrolidin-2-one
SMILESO=C1N(Cc2ccccc2)C[C@H](CBr)C1(F)F
InChIInChI=1S/C12H12BrF2NO/c13-6-10-8-16(11(17)12(10,14)15)7-9-4-2-1-3-5-9/h1-5,10H,6-8H2/t10-/m0/s1
InChIKeyZXYSGZRHAFUEOU-JTQLQIEISA-N
MW304.13 g/mol
LogP2.68
Rot. Bonds3

About (4S)-1-benzyl-4-(bromomethyl)-3,3-difluoropyrrolidin-2-one

(4S)-1-benzyl-4-(bromomethyl)-3,3-difluoropyrrolidin-2-one (PubChem CID 129385793) has the molecular formula C12H12BrF2NO and a molecular weight of 304.13 g/mol. Its IUPAC name is (4S)-1-benzyl-4-(bromomethyl)-3,3-difluoropyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-benzyl-4-(bromomethyl)-3,3-difluoropyrrolidin-2-one
PubChem CID129385793
Molecular FormulaC12H12BrF2NO
Molecular Weight304.13 g/mol
Exact Mass303.01
IUPAC Name(4S)-1-benzyl-4-(bromomethyl)-3,3-difluoropyrrolidin-2-one
SMILESO=C1N(Cc2ccccc2)C[C@H](CBr)C1(F)F
InChIInChI=1S/C12H12BrF2NO/c13-6-10-8-16(11(17)12(10,14)15)7-9-4-2-1-3-5-9/h1-5,10H,6-8H2/t10-/m0/s1
InChIKeyZXYSGZRHAFUEOU-JTQLQIEISA-N
XLogP2.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.13
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(Phenylmethyl)-2,5-pyrrolidinedione
CID 95241
1-Benzyl-3-pyrrolidone
CID 79176
N-benzyl-2,2,2-trifluoro-N-methylacetamide
CID 563406
2-Pyrrolidinone, 1-((4-fluorophenyl)methyl)-
CID 3045446
N-benzyl-2-bromo-N-methylacetamide
CID 150681
(1-Benzylpiperidin-4-yl)-pyrrolidin-1-ylmethanone
CID 883949
N-Benzyl-2-bromo-N-methylpropanamide
CID 152280
1-[2-(3-Fluorophenyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 20895669
1-(4-Fluorobenzyl)pyrrolidine-2,5-dione
CID 22510340
(3R)-1-benzyl-3-methyl-pyrrolidine-2,5-dione
CID 15757785
1-Benzyl-3-bromopyrrolidin-2-one
CID 10729590
3-Bromo-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one
CID 18978811

Frequently Asked Questions

What is the IUPAC name of (4S)-1-benzyl-4-(bromomethyl)-3,3-difluoropyrrolidin-2-one?
The IUPAC name of (4S)-1-benzyl-4-(bromomethyl)-3,3-difluoropyrrolidin-2-one (CID 129385793) is (4S)-1-benzyl-4-(bromomethyl)-3,3-difluoropyrrolidin-2-one.
What is the SMILES notation for (4S)-1-benzyl-4-(bromomethyl)-3,3-difluoropyrrolidin-2-one?
The canonical SMILES for (4S)-1-benzyl-4-(bromomethyl)-3,3-difluoropyrrolidin-2-one is O=C1N(Cc2ccccc2)C[C@H](CBr)C1(F)F.
What is the InChIKey of (4S)-1-benzyl-4-(bromomethyl)-3,3-difluoropyrrolidin-2-one?
The InChIKey is ZXYSGZRHAFUEOU-JTQLQIEISA-N. The full InChI is InChI=1S/C12H12BrF2NO/c13-6-10-8-16(11(17)12(10,14)15)7-9-4-2-1-3-5-9/h1-5,10H,6-8H2/t10-/m0/s1.
What are the key properties of (4S)-1-benzyl-4-(bromomethyl)-3,3-difluoropyrrolidin-2-one?
(4S)-1-benzyl-4-(bromomethyl)-3,3-difluoropyrrolidin-2-one has a molecular weight of 304.13 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-benzyl-4-(bromomethyl)-3,3-difluoropyrrolidin-2-one is sourced from PubChem (CID 129385793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).