(3-bromo-1,1,1-trifluoro-3-oxopropan-2-yl) acetate

C5H4BrF3O3 — CID 151246638

IUPAC(3-bromo-1,1,1-trifluoro-3-oxopropan-2-yl) acetate
SMILESCC(=O)OC(C(=O)Br)C(F)(F)F
InChIInChI=1S/C5H4BrF3O3/c1-2(10)12-3(4(6)11)5(7,8)9/h3H,1H3
InChIKeyNRLFYZBZCAFNCO-UHFFFAOYSA-N
MW248.98 g/mol
LogP1.40
Rot. Bonds2

About (3-bromo-1,1,1-trifluoro-3-oxopropan-2-yl) acetate

(3-bromo-1,1,1-trifluoro-3-oxopropan-2-yl) acetate (PubChem CID 151246638) has the molecular formula C5H4BrF3O3 and a molecular weight of 248.98 g/mol. Its IUPAC name is (3-bromo-1,1,1-trifluoro-3-oxopropan-2-yl) acetate.

Molecular Properties

Compound Name(3-bromo-1,1,1-trifluoro-3-oxopropan-2-yl) acetate
PubChem CID151246638
Molecular FormulaC5H4BrF3O3
Molecular Weight248.98 g/mol
Exact Mass247.93
IUPAC Name(3-bromo-1,1,1-trifluoro-3-oxopropan-2-yl) acetate
SMILESCC(=O)OC(C(=O)Br)C(F)(F)F
InChIInChI=1S/C5H4BrF3O3/c1-2(10)12-3(4(6)11)5(7,8)9/h3H,1H3
InChIKeyNRLFYZBZCAFNCO-UHFFFAOYSA-N
XLogP1.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.98
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-bromo-1-oxopropan-2-yl] acetate
CID 18637837
(1,1,1,3-tetrafluoro-3-hydroxypropan-2-yl) acetate
CID 162617394
(1-acetyloxy-2,2,3,3,3-pentafluoropropyl) acetate
CID 58963600
bromo(trifluoro)methane;propan-2-one
CID 174337129
(1,1,1-trifluoro-3-methoxypropan-2-yl) acetate
CID 135252232
3-acetyloxy-1,1,1-trifluorobutane-2-sulfonic acid
CID 177115328
(1-acetyloxy-2,2,2-trifluoroethyl) prop-2-enoate
CID 19366626
3-acetyloxy-2,2-difluoro-4-methylpentanoate
CID 164747278
[(2S,3S,4S,5R)-3,4,5-triacetyloxyhexan-2-yl] acetate
CID 92643864
[(4R)-4-acetyloxy-2,2,5,5-tetramethylhexan-3-yl] acetate
CID 88576359
3-acetyloxy-2,2-difluoro-4-methylpentanoic acid
CID 164747279
1,1,1,2,2-pentafluoropentan-3-yl acetate
CID 154326138

Frequently Asked Questions

What is the IUPAC name of (3-bromo-1,1,1-trifluoro-3-oxopropan-2-yl) acetate?
The IUPAC name of (3-bromo-1,1,1-trifluoro-3-oxopropan-2-yl) acetate (CID 151246638) is (3-bromo-1,1,1-trifluoro-3-oxopropan-2-yl) acetate.
What is the SMILES notation for (3-bromo-1,1,1-trifluoro-3-oxopropan-2-yl) acetate?
The canonical SMILES for (3-bromo-1,1,1-trifluoro-3-oxopropan-2-yl) acetate is CC(=O)OC(C(=O)Br)C(F)(F)F.
What is the InChIKey of (3-bromo-1,1,1-trifluoro-3-oxopropan-2-yl) acetate?
The InChIKey is NRLFYZBZCAFNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BrF3O3/c1-2(10)12-3(4(6)11)5(7,8)9/h3H,1H3.
What are the key properties of (3-bromo-1,1,1-trifluoro-3-oxopropan-2-yl) acetate?
(3-bromo-1,1,1-trifluoro-3-oxopropan-2-yl) acetate has a molecular weight of 248.98 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-1,1,1-trifluoro-3-oxopropan-2-yl) acetate is sourced from PubChem (CID 151246638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).