4-(bromomethyl)-1-ethyl-3,3-difluoropyrrolidin-2-one

C7H10BrF2NO — CID 121207364

IUPAC4-(bromomethyl)-1-ethyl-3,3-difluoropyrrolidin-2-one
SMILESCCN1CC(CBr)C(F)(F)C1=O
InChIInChI=1S/C7H10BrF2NO/c1-2-11-4-5(3-8)7(9,10)6(11)12/h5H,2-4H2,1H3
InChIKeyPKSNTBXDHKIBDP-UHFFFAOYSA-N
MW242.06 g/mol
LogP1.49
Rot. Bonds2

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

4-(bromomethyl)-1-ethyl-3,3-difluoropyrrolidin-2-one (PubChem CID 121207364) has the molecular formula C7H10BrF2NO and a molecular weight of 242.06 g/mol. Its IUPAC name is 4-(bromomethyl)-1-ethyl-3,3-difluoropyrrolidin-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-1-ethyl-3,3-difluoropyrrolidin-2-one
PubChem CID121207364
Molecular FormulaC7H10BrF2NO
Molecular Weight242.06 g/mol
Exact Mass240.99
IUPAC Name4-(bromomethyl)-1-ethyl-3,3-difluoropyrrolidin-2-one
SMILESCCN1CC(CBr)C(F)(F)C1=O
InChIInChI=1S/C7H10BrF2NO/c1-2-11-4-5(3-8)7(9,10)6(11)12/h5H,2-4H2,1H3
InChIKeyPKSNTBXDHKIBDP-UHFFFAOYSA-N
XLogP1.49
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.06
LogP ≤ 51.49
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 4-(bromomethyl)-1-ethyl-3,3-difluoropyrrolidin-2-one?
The IUPAC name of 4-(bromomethyl)-1-ethyl-3,3-difluoropyrrolidin-2-one (CID 121207364) is 4-(bromomethyl)-1-ethyl-3,3-difluoropyrrolidin-2-one.
What is the SMILES notation for 4-(bromomethyl)-1-ethyl-3,3-difluoropyrrolidin-2-one?
The canonical SMILES for 4-(bromomethyl)-1-ethyl-3,3-difluoropyrrolidin-2-one is CCN1CC(CBr)C(F)(F)C1=O.
What is the InChIKey of 4-(bromomethyl)-1-ethyl-3,3-difluoropyrrolidin-2-one?
The InChIKey is PKSNTBXDHKIBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrF2NO/c1-2-11-4-5(3-8)7(9,10)6(11)12/h5H,2-4H2,1H3.
What are the key properties of 4-(bromomethyl)-1-ethyl-3,3-difluoropyrrolidin-2-one?
4-(bromomethyl)-1-ethyl-3,3-difluoropyrrolidin-2-one has a molecular weight of 242.06 g/mol, XLogP of 1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-ethyl-3,3-difluoropyrrolidin-2-one is sourced from PubChem (CID 121207364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).