propanoyl 2-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propanoate

C7H5BrF6O3 — CID 87738153

IUPACpropanoyl 2-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propanoate
SMILESCCC(=O)OC(=O)C(Br)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H5BrF6O3/c1-2-3(15)17-4(16)5(8,6(9,10)11)7(12,13)14/h2H2,1H3
InChIKeyOCKKSZRTRCVWNP-UHFFFAOYSA-N
MW331.01 g/mol
LogP2.72
Rot. Bonds2

About propanoyl 2-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propanoate

propanoyl 2-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propanoate (PubChem CID 87738153) has the molecular formula C7H5BrF6O3 and a molecular weight of 331.01 g/mol. Its IUPAC name is propanoyl 2-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propanoate.

Molecular Properties

Compound Namepropanoyl 2-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propanoate
PubChem CID87738153
Molecular FormulaC7H5BrF6O3
Molecular Weight331.01 g/mol
Exact Mass329.93
IUPAC Namepropanoyl 2-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propanoate
SMILESCCC(=O)OC(=O)C(Br)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H5BrF6O3/c1-2-3(15)17-4(16)5(8,6(9,10)11)7(12,13)14/h2H2,1H3
InChIKeyOCKKSZRTRCVWNP-UHFFFAOYSA-N
XLogP2.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.01
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propanoyl 2-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propanoate?
The IUPAC name of propanoyl 2-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propanoate (CID 87738153) is propanoyl 2-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propanoate.
What is the SMILES notation for propanoyl 2-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propanoate?
The canonical SMILES for propanoyl 2-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propanoate is CCC(=O)OC(=O)C(Br)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of propanoyl 2-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propanoate?
The InChIKey is OCKKSZRTRCVWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrF6O3/c1-2-3(15)17-4(16)5(8,6(9,10)11)7(12,13)14/h2H2,1H3.
What are the key properties of propanoyl 2-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propanoate?
propanoyl 2-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propanoate has a molecular weight of 331.01 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propanoyl 2-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propanoate is sourced from PubChem (CID 87738153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).