3,3,3-trifluoro-2-oxopropanoyl bromide

C3BrF3O2 — CID 59189013

IUPAC3,3,3-trifluoro-2-oxopropanoyl bromide
SMILESO=C(Br)C(=O)C(F)(F)F
InChIInChI=1S/C3BrF3O2/c4-2(9)1(8)3(5,6)7
InChIKeyBWYLICCUDBNCQO-UHFFFAOYSA-N
MW204.93 g/mol
LogP1.04
Rot. Bonds1

About 3,3,3-trifluoro-2-oxopropanoyl bromide

3,3,3-trifluoro-2-oxopropanoyl bromide (PubChem CID 59189013) has the molecular formula C3BrF3O2 and a molecular weight of 204.93 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-oxopropanoyl bromide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-oxopropanoyl bromide
PubChem CID59189013
Molecular FormulaC3BrF3O2
Molecular Weight204.93 g/mol
Exact Mass203.90
IUPAC Name3,3,3-trifluoro-2-oxopropanoyl bromide
SMILESO=C(Br)C(=O)C(F)(F)F
InChIInChI=1S/C3BrF3O2/c4-2(9)1(8)3(5,6)7
InChIKeyBWYLICCUDBNCQO-UHFFFAOYSA-N
XLogP1.04
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.93
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-oxopropanoyl bromide?
The IUPAC name of 3,3,3-trifluoro-2-oxopropanoyl bromide (CID 59189013) is 3,3,3-trifluoro-2-oxopropanoyl bromide.
What is the SMILES notation for 3,3,3-trifluoro-2-oxopropanoyl bromide?
The canonical SMILES for 3,3,3-trifluoro-2-oxopropanoyl bromide is O=C(Br)C(=O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-oxopropanoyl bromide?
The InChIKey is BWYLICCUDBNCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C3BrF3O2/c4-2(9)1(8)3(5,6)7.
What are the key properties of 3,3,3-trifluoro-2-oxopropanoyl bromide?
3,3,3-trifluoro-2-oxopropanoyl bromide has a molecular weight of 204.93 g/mol, XLogP of 1.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-oxopropanoyl bromide is sourced from PubChem (CID 59189013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).