3,3-dibromo-1,1,1-trifluoropropan-2-one

C3HBr2F3O — CID 550523

IUPAC3,3-dibromo-1,1,1-trifluoropropan-2-one
SMILESO=C(C(Br)Br)C(F)(F)F
InChIInChI=1S/C3HBr2F3O/c4-2(5)1(9)3(6,7)8/h2H
InChIKeyHEPPAPZASXFWTB-UHFFFAOYSA-N
MW269.84 g/mol
LogP2.23
Rot. Bonds1

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

3,3-dibromo-1,1,1-trifluoropropan-2-one (PubChem CID 550523) has the molecular formula C3HBr2F3O and a molecular weight of 269.84 g/mol. Its IUPAC name is 3,3-dibromo-1,1,1-trifluoropropan-2-one.

Molecular Properties

Compound Name3,3-dibromo-1,1,1-trifluoropropan-2-one
PubChem CID550523
Molecular FormulaC3HBr2F3O
Molecular Weight269.84 g/mol
Exact Mass267.83
IUPAC Name3,3-dibromo-1,1,1-trifluoropropan-2-one
SMILESO=C(C(Br)Br)C(F)(F)F
InChIInChI=1S/C3HBr2F3O/c4-2(5)1(9)3(6,7)8/h2H
InChIKeyHEPPAPZASXFWTB-UHFFFAOYSA-N
XLogP2.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.84
LogP ≤ 52.23
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 3,3-dibromo-1,1,1-trifluoropropan-2-one?
The IUPAC name of 3,3-dibromo-1,1,1-trifluoropropan-2-one (CID 550523) is 3,3-dibromo-1,1,1-trifluoropropan-2-one.
What is the SMILES notation for 3,3-dibromo-1,1,1-trifluoropropan-2-one?
The canonical SMILES for 3,3-dibromo-1,1,1-trifluoropropan-2-one is O=C(C(Br)Br)C(F)(F)F.
What is the InChIKey of 3,3-dibromo-1,1,1-trifluoropropan-2-one?
The InChIKey is HEPPAPZASXFWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C3HBr2F3O/c4-2(5)1(9)3(6,7)8/h2H.
What are the key properties of 3,3-dibromo-1,1,1-trifluoropropan-2-one?
3,3-dibromo-1,1,1-trifluoropropan-2-one has a molecular weight of 269.84 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dibromo-1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 550523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).