(4S)-4-(bromomethyl)-3,3-difluoro-1-methylpyrrolidin-2-one

C6H8BrF2NO — CID 129497615

IUPAC(4S)-4-(bromomethyl)-3,3-difluoro-1-methylpyrrolidin-2-one
SMILESCN1C[C@H](CBr)C(F)(F)C1=O
InChIInChI=1S/C6H8BrF2NO/c1-10-3-4(2-7)6(8,9)5(10)11/h4H,2-3H2,1H3/t4-/m0/s1
InChIKeyBCBJIGMEPLPSKN-BYPYZUCNSA-N
MW228.04 g/mol
LogP1.10
Rot. Bonds1

About (4S)-4-(bromomethyl)-3,3-difluoro-1-methylpyrrolidin-2-one

(4S)-4-(bromomethyl)-3,3-difluoro-1-methylpyrrolidin-2-one (PubChem CID 129497615) has the molecular formula C6H8BrF2NO and a molecular weight of 228.04 g/mol. Its IUPAC name is (4S)-4-(bromomethyl)-3,3-difluoro-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-(bromomethyl)-3,3-difluoro-1-methylpyrrolidin-2-one
PubChem CID129497615
Molecular FormulaC6H8BrF2NO
Molecular Weight228.04 g/mol
Exact Mass226.98
IUPAC Name(4S)-4-(bromomethyl)-3,3-difluoro-1-methylpyrrolidin-2-one
SMILESCN1C[C@H](CBr)C(F)(F)C1=O
InChIInChI=1S/C6H8BrF2NO/c1-10-3-4(2-7)6(8,9)5(10)11/h4H,2-3H2,1H3/t4-/m0/s1
InChIKeyBCBJIGMEPLPSKN-BYPYZUCNSA-N
XLogP1.10
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.04
LogP ≤ 51.10
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 (4S)-4-(bromomethyl)-3,3-difluoro-1-methylpyrrolidin-2-one?
The IUPAC name of (4S)-4-(bromomethyl)-3,3-difluoro-1-methylpyrrolidin-2-one (CID 129497615) is (4S)-4-(bromomethyl)-3,3-difluoro-1-methylpyrrolidin-2-one.
What is the SMILES notation for (4S)-4-(bromomethyl)-3,3-difluoro-1-methylpyrrolidin-2-one?
The canonical SMILES for (4S)-4-(bromomethyl)-3,3-difluoro-1-methylpyrrolidin-2-one is CN1C[C@H](CBr)C(F)(F)C1=O.
What is the InChIKey of (4S)-4-(bromomethyl)-3,3-difluoro-1-methylpyrrolidin-2-one?
The InChIKey is BCBJIGMEPLPSKN-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H8BrF2NO/c1-10-3-4(2-7)6(8,9)5(10)11/h4H,2-3H2,1H3/t4-/m0/s1.
What are the key properties of (4S)-4-(bromomethyl)-3,3-difluoro-1-methylpyrrolidin-2-one?
(4S)-4-(bromomethyl)-3,3-difluoro-1-methylpyrrolidin-2-one has a molecular weight of 228.04 g/mol, XLogP of 1.10, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(bromomethyl)-3,3-difluoro-1-methylpyrrolidin-2-one is sourced from PubChem (CID 129497615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).