3,3,3-trifluoro-2-phenylpropanoyl bromide

C9H6BrF3O — CID 174737113

IUPAC3,3,3-trifluoro-2-phenylpropanoyl bromide
SMILESO=C(Br)C(c1ccccc1)C(F)(F)F
InChIInChI=1S/C9H6BrF3O/c10-8(14)7(9(11,12)13)6-4-2-1-3-5-6/h1-5,7H
InChIKeyWVAMDRSHRMUSGI-UHFFFAOYSA-N
MW267.04 g/mol
LogP3.25
Rot. Bonds2

About 3,3,3-trifluoro-2-phenylpropanoyl bromide

3,3,3-trifluoro-2-phenylpropanoyl bromide (PubChem CID 174737113) has the molecular formula C9H6BrF3O and a molecular weight of 267.04 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-phenylpropanoyl bromide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-phenylpropanoyl bromide
PubChem CID174737113
Molecular FormulaC9H6BrF3O
Molecular Weight267.04 g/mol
Exact Mass265.96
IUPAC Name3,3,3-trifluoro-2-phenylpropanoyl bromide
SMILESO=C(Br)C(c1ccccc1)C(F)(F)F
InChIInChI=1S/C9H6BrF3O/c10-8(14)7(9(11,12)13)6-4-2-1-3-5-6/h1-5,7H
InChIKeyWVAMDRSHRMUSGI-UHFFFAOYSA-N
XLogP3.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.04
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3,3,3-trifluoro-2-phenylpropanoate
CID 10399031
[(2R)-1,1,1-trifluoro-3-methylbut-3-en-2-yl]benzene
CID 162576460
(2R)-2-hydroxy-2-phenylacetyl bromide
CID 93494434
3,3,3-trifluoro-1-(4-methoxyphenyl)-2-phenylpropan-1-one
CID 54202264
2-(2-bromophenyl)-3,3,3-trifluoropropanoic acid
CID 84812531
(2,2,2-trifluoro-1-phenylethyl)phosphonic acid
CID 66612434
cyclohexyl 3,3,3-trifluoro-2-phenylpropanoate
CID 142194176
(1S)-2,2,2-trifluoro-1-phenylethanol
CID 1472401
3,3,3-trifluoro-2-(2-hydroxyphenyl)propanoic acid
CID 84787274
(2,2,2-trifluoro-1-phenylethyl) hydrogen carbonate
CID 90981293
2-phenylethane-1,1,1,2-tetracarboxylic acid
CID 69124313
3,3,3-trifluoro-1-[6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-2-phenylpropan-1-one
CID 90703935

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-phenylpropanoyl bromide?
The IUPAC name of 3,3,3-trifluoro-2-phenylpropanoyl bromide (CID 174737113) is 3,3,3-trifluoro-2-phenylpropanoyl bromide.
What is the SMILES notation for 3,3,3-trifluoro-2-phenylpropanoyl bromide?
The canonical SMILES for 3,3,3-trifluoro-2-phenylpropanoyl bromide is O=C(Br)C(c1ccccc1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-phenylpropanoyl bromide?
The InChIKey is WVAMDRSHRMUSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3O/c10-8(14)7(9(11,12)13)6-4-2-1-3-5-6/h1-5,7H.
What are the key properties of 3,3,3-trifluoro-2-phenylpropanoyl bromide?
3,3,3-trifluoro-2-phenylpropanoyl bromide has a molecular weight of 267.04 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-phenylpropanoyl bromide is sourced from PubChem (CID 174737113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).