2-bromo-1-(3,3-difluoroazetidin-1-yl)propan-1-one

C6H8BrF2NO — CID 123892592

IUPAC2-bromo-1-(3,3-difluoroazetidin-1-yl)propan-1-one
SMILESCC(Br)C(=O)N1CC(F)(F)C1
InChIInChI=1S/C6H8BrF2NO/c1-4(7)5(11)10-2-6(8,9)3-10/h4H,2-3H2,1H3
InChIKeyIMWWXLNFLWBPAP-UHFFFAOYSA-N
MW228.04 g/mol
LogP1.25
Rot. Bonds1

About 2-bromo-1-(3,3-difluoroazetidin-1-yl)propan-1-one

2-bromo-1-(3,3-difluoroazetidin-1-yl)propan-1-one (PubChem CID 123892592) has the molecular formula C6H8BrF2NO and a molecular weight of 228.04 g/mol. Its IUPAC name is 2-bromo-1-(3,3-difluoroazetidin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-bromo-1-(3,3-difluoroazetidin-1-yl)propan-1-one
PubChem CID123892592
Molecular FormulaC6H8BrF2NO
Molecular Weight228.04 g/mol
Exact Mass226.98
IUPAC Name2-bromo-1-(3,3-difluoroazetidin-1-yl)propan-1-one
SMILESCC(Br)C(=O)N1CC(F)(F)C1
InChIInChI=1S/C6H8BrF2NO/c1-4(7)5(11)10-2-6(8,9)3-10/h4H,2-3H2,1H3
InChIKeyIMWWXLNFLWBPAP-UHFFFAOYSA-N
XLogP1.25
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 ≤ 51.25
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 2-bromo-1-(3,3-difluoroazetidin-1-yl)propan-1-one?
The IUPAC name of 2-bromo-1-(3,3-difluoroazetidin-1-yl)propan-1-one (CID 123892592) is 2-bromo-1-(3,3-difluoroazetidin-1-yl)propan-1-one.
What is the SMILES notation for 2-bromo-1-(3,3-difluoroazetidin-1-yl)propan-1-one?
The canonical SMILES for 2-bromo-1-(3,3-difluoroazetidin-1-yl)propan-1-one is CC(Br)C(=O)N1CC(F)(F)C1.
What is the InChIKey of 2-bromo-1-(3,3-difluoroazetidin-1-yl)propan-1-one?
The InChIKey is IMWWXLNFLWBPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BrF2NO/c1-4(7)5(11)10-2-6(8,9)3-10/h4H,2-3H2,1H3.
What are the key properties of 2-bromo-1-(3,3-difluoroazetidin-1-yl)propan-1-one?
2-bromo-1-(3,3-difluoroazetidin-1-yl)propan-1-one has a molecular weight of 228.04 g/mol, XLogP of 1.25, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3,3-difluoroazetidin-1-yl)propan-1-one is sourced from PubChem (CID 123892592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).