1,1,3-tribromo-1,3,3-trifluoropropan-2-one

C3Br3F3O — CID 22245228

IUPAC1,1,3-tribromo-1,3,3-trifluoropropan-2-one
SMILESO=C(C(F)(F)Br)C(F)(Br)Br
InChIInChI=1S/C3Br3F3O/c4-2(5,7)1(10)3(6,8)9
InChIKeyWZGJJNIXMVLZQH-UHFFFAOYSA-N
MW348.74 g/mol
LogP2.96
Rot. Bonds2

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

1,1,3-tribromo-1,3,3-trifluoropropan-2-one (PubChem CID 22245228) has the molecular formula C3Br3F3O and a molecular weight of 348.74 g/mol. Its IUPAC name is 1,1,3-tribromo-1,3,3-trifluoropropan-2-one.

Molecular Properties

Compound Name1,1,3-tribromo-1,3,3-trifluoropropan-2-one
PubChem CID22245228
Molecular FormulaC3Br3F3O
Molecular Weight348.74 g/mol
Exact Mass345.75
IUPAC Name1,1,3-tribromo-1,3,3-trifluoropropan-2-one
SMILESO=C(C(F)(F)Br)C(F)(Br)Br
InChIInChI=1S/C3Br3F3O/c4-2(5,7)1(10)3(6,8)9
InChIKeyWZGJJNIXMVLZQH-UHFFFAOYSA-N
XLogP2.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.74
LogP ≤ 52.96
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
Bromopentafluoroacetone
CID 2736352
1,1-Dibromo-3,3-difluoropropan-2-one
CID 56776430
1,1,1-Tribromotrifluoroacetone
CID 10286808
1,1-Dibromo-1,3,3,3-tetrafluoropropan-2-one
CID 13683298
1,3-Dibromo-1,1,3-trifluoropropan-2-one
CID 22245225
1,3,3-Tribromo-1,1-difluoropropan-2-one
CID 22245229
1,3-Dibromo-1,1-difluoropropan-2-one
CID 22245232
1-Bromo-1,1,3-trifluoropropan-2-one
CID 22245233
1,1,1,3-Tetrabromo-3,3-difluoropropan-2-one
CID 22245239
1,1-Dibromo-1,3,3-trifluoropropan-2-one
CID 54487981
3,3,3-Trifluoro-2-oxopropanoyl bromide
CID 59189013

Frequently Asked Questions

What is the IUPAC name of 1,1,3-tribromo-1,3,3-trifluoropropan-2-one?
The IUPAC name of 1,1,3-tribromo-1,3,3-trifluoropropan-2-one (CID 22245228) is 1,1,3-tribromo-1,3,3-trifluoropropan-2-one.
What is the SMILES notation for 1,1,3-tribromo-1,3,3-trifluoropropan-2-one?
The canonical SMILES for 1,1,3-tribromo-1,3,3-trifluoropropan-2-one is O=C(C(F)(F)Br)C(F)(Br)Br.
What is the InChIKey of 1,1,3-tribromo-1,3,3-trifluoropropan-2-one?
The InChIKey is WZGJJNIXMVLZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C3Br3F3O/c4-2(5,7)1(10)3(6,8)9.
What are the key properties of 1,1,3-tribromo-1,3,3-trifluoropropan-2-one?
1,1,3-tribromo-1,3,3-trifluoropropan-2-one has a molecular weight of 348.74 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-tribromo-1,3,3-trifluoropropan-2-one is sourced from PubChem (CID 22245228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).