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

C3HBr2F3O — CID 22245225

IUPAC1,3-dibromo-1,1,3-trifluoropropan-2-one
SMILESO=C(C(F)Br)C(F)(F)Br
InChIInChI=1S/C3HBr2F3O/c4-2(6)1(9)3(5,7)8/h2H
InChIKeyGUBADWQCRAIMSK-UHFFFAOYSA-N
MW269.84 g/mol
LogP2.23
Rot. Bonds2

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

1,3-dibromo-1,1,3-trifluoropropan-2-one (PubChem CID 22245225) has the molecular formula C3HBr2F3O and a molecular weight of 269.84 g/mol. Its IUPAC name is 1,3-dibromo-1,1,3-trifluoropropan-2-one.

Molecular Properties

Compound Name1,3-dibromo-1,1,3-trifluoropropan-2-one
PubChem CID22245225
Molecular FormulaC3HBr2F3O
Molecular Weight269.84 g/mol
Exact Mass267.83
IUPAC Name1,3-dibromo-1,1,3-trifluoropropan-2-one
SMILESO=C(C(F)Br)C(F)(F)Br
InChIInChI=1S/C3HBr2F3O/c4-2(6)1(9)3(5,7)8/h2H
InChIKeyGUBADWQCRAIMSK-UHFFFAOYSA-N
XLogP2.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
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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Related Compounds

1,1-Dibromo-3,3,3-trifluoroacetone
CID 550523
3-Bromo-1,1,1-trifluoro-2-propanone
CID 79008
1-Bromo-1,1-difluoropropan-2-one
CID 22245231
3-Bromo-1,1-difluoropropan-2-one
CID 45120148
1,1-Dibromo-3,3-difluoropropan-2-one
CID 56776430
1,1-Dibromo-3,3,4,4,4-pentafluorobutan-2-one
CID 2736784
1,1,1-Tribromotrifluoroacetone
CID 10286808
1,1,4-Tribromo-3,3-difluorobutan-2-one
CID 14766565
1,4-Dibromo-3,3-difluorobutan-2-one
CID 14766566
1-Bromo-1,3,3-trifluoropropan-2-one
CID 21918778
1,1,3-Tribromo-1,3,3-trifluoropropan-2-one
CID 22245228
1,3,3-Tribromo-1,1-difluoropropan-2-one
CID 22245229

Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-1,1,3-trifluoropropan-2-one?
The IUPAC name of 1,3-dibromo-1,1,3-trifluoropropan-2-one (CID 22245225) is 1,3-dibromo-1,1,3-trifluoropropan-2-one.
What is the SMILES notation for 1,3-dibromo-1,1,3-trifluoropropan-2-one?
The canonical SMILES for 1,3-dibromo-1,1,3-trifluoropropan-2-one is O=C(C(F)Br)C(F)(F)Br.
What is the InChIKey of 1,3-dibromo-1,1,3-trifluoropropan-2-one?
The InChIKey is GUBADWQCRAIMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C3HBr2F3O/c4-2(6)1(9)3(5,7)8/h2H.
What are the key properties of 1,3-dibromo-1,1,3-trifluoropropan-2-one?
1,3-dibromo-1,1,3-trifluoropropan-2-one has a molecular weight of 269.84 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-1,1,3-trifluoropropan-2-one is sourced from PubChem (CID 22245225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).