1-bromo-1,1-difluoropropan-2-one

C3H3BrF2O — CID 22245231

IUPAC1-bromo-1,1-difluoropropan-2-one
SMILESCC(=O)C(F)(F)Br
InChIInChI=1S/C3H3BrF2O/c1-2(7)3(4,5)6/h1H3
InChIKeyQEOBPMIXVYRLKE-UHFFFAOYSA-N
MW172.96 g/mol
LogP1.56
Rot. Bonds1

About 1-bromo-1,1-difluoropropan-2-one

1-bromo-1,1-difluoropropan-2-one (PubChem CID 22245231) has the molecular formula C3H3BrF2O and a molecular weight of 172.96 g/mol. Its IUPAC name is 1-bromo-1,1-difluoropropan-2-one.

Molecular Properties

Compound Name1-bromo-1,1-difluoropropan-2-one
PubChem CID22245231
Molecular FormulaC3H3BrF2O
Molecular Weight172.96 g/mol
Exact Mass171.93
IUPAC Name1-bromo-1,1-difluoropropan-2-one
SMILESCC(=O)C(F)(F)Br
InChIInChI=1S/C3H3BrF2O/c1-2(7)3(4,5)6/h1H3
InChIKeyQEOBPMIXVYRLKE-UHFFFAOYSA-N
XLogP1.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.96
LogP ≤ 51.56
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 1-bromo-1,1-difluoropropan-2-one?
The IUPAC name of 1-bromo-1,1-difluoropropan-2-one (CID 22245231) is 1-bromo-1,1-difluoropropan-2-one.
What is the SMILES notation for 1-bromo-1,1-difluoropropan-2-one?
The canonical SMILES for 1-bromo-1,1-difluoropropan-2-one is CC(=O)C(F)(F)Br.
What is the InChIKey of 1-bromo-1,1-difluoropropan-2-one?
The InChIKey is QEOBPMIXVYRLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3BrF2O/c1-2(7)3(4,5)6/h1H3.
What are the key properties of 1-bromo-1,1-difluoropropan-2-one?
1-bromo-1,1-difluoropropan-2-one has a molecular weight of 172.96 g/mol, XLogP of 1.56, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1,1-difluoropropan-2-one is sourced from PubChem (CID 22245231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).