1,1-dibromo-3,3-difluoropropan-2-one

C3H2Br2F2O — CID 56776430

IUPAC1,1-dibromo-3,3-difluoropropan-2-one
SMILESO=C(C(F)F)C(Br)Br
InChIInChI=1S/C3H2Br2F2O/c4-2(5)1(8)3(6)7/h2-3H
InChIKeyKWHXLPQZAKVVKV-UHFFFAOYSA-N
MW251.85 g/mol
LogP1.94
Rot. Bonds2

About 1,1-dibromo-3,3-difluoropropan-2-one

1,1-dibromo-3,3-difluoropropan-2-one (PubChem CID 56776430) has the molecular formula C3H2Br2F2O and a molecular weight of 251.85 g/mol. Its IUPAC name is 1,1-dibromo-3,3-difluoropropan-2-one.

Molecular Properties

Compound Name1,1-dibromo-3,3-difluoropropan-2-one
PubChem CID56776430
Molecular FormulaC3H2Br2F2O
Molecular Weight251.85 g/mol
Exact Mass249.84
IUPAC Name1,1-dibromo-3,3-difluoropropan-2-one
SMILESO=C(C(F)F)C(Br)Br
InChIInChI=1S/C3H2Br2F2O/c4-2(5)1(8)3(6)7/h2-3H
InChIKeyKWHXLPQZAKVVKV-UHFFFAOYSA-N
XLogP1.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.85
LogP ≤ 51.94
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 1,1-dibromo-3,3-difluoropropan-2-one?
The IUPAC name of 1,1-dibromo-3,3-difluoropropan-2-one (CID 56776430) is 1,1-dibromo-3,3-difluoropropan-2-one.
What is the SMILES notation for 1,1-dibromo-3,3-difluoropropan-2-one?
The canonical SMILES for 1,1-dibromo-3,3-difluoropropan-2-one is O=C(C(F)F)C(Br)Br.
What is the InChIKey of 1,1-dibromo-3,3-difluoropropan-2-one?
The InChIKey is KWHXLPQZAKVVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2Br2F2O/c4-2(5)1(8)3(6)7/h2-3H.
What are the key properties of 1,1-dibromo-3,3-difluoropropan-2-one?
1,1-dibromo-3,3-difluoropropan-2-one has a molecular weight of 251.85 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibromo-3,3-difluoropropan-2-one is sourced from PubChem (CID 56776430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).