propyl 3-[3-bromo-4-(trifluoromethyl)phenyl]-3-oxopropanoate

C13H12BrF3O3 — CID 19852409

IUPACpropyl 3-[3-bromo-4-(trifluoromethyl)phenyl]-3-oxopropanoate
SMILESCCCOC(=O)CC(=O)c1ccc(C(F)(F)F)c(Br)c1
InChIInChI=1S/C13H12BrF3O3/c1-2-5-20-12(19)7-11(18)8-3-4-9(10(14)6-8)13(15,16)17/h3-4,6H,2,5,7H2,1H3
InChIKeyMVBQUKSTLGOGNV-UHFFFAOYSA-N
MW353.13 g/mol
LogP3.99
Rot. Bonds5

About propyl 3-[3-bromo-4-(trifluoromethyl)phenyl]-3-oxopropanoate

propyl 3-[3-bromo-4-(trifluoromethyl)phenyl]-3-oxopropanoate (PubChem CID 19852409) has the molecular formula C13H12BrF3O3 and a molecular weight of 353.13 g/mol. Its IUPAC name is propyl 3-[3-bromo-4-(trifluoromethyl)phenyl]-3-oxopropanoate.

Molecular Properties

Compound Namepropyl 3-[3-bromo-4-(trifluoromethyl)phenyl]-3-oxopropanoate
PubChem CID19852409
Molecular FormulaC13H12BrF3O3
Molecular Weight353.13 g/mol
Exact Mass351.99
IUPAC Namepropyl 3-[3-bromo-4-(trifluoromethyl)phenyl]-3-oxopropanoate
SMILESCCCOC(=O)CC(=O)c1ccc(C(F)(F)F)c(Br)c1
InChIInChI=1S/C13H12BrF3O3/c1-2-5-20-12(19)7-11(18)8-3-4-9(10(14)6-8)13(15,16)17/h3-4,6H,2,5,7H2,1H3
InChIKeyMVBQUKSTLGOGNV-UHFFFAOYSA-N
XLogP3.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.13
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(4-bromo-3-fluorophenyl)-3-oxopropanoate
CID 53404614
tert-butyl 3-bromo-4-(trifluoromethyl)benzoate
CID 155289042
methyl 2-[3-bromo-4-(trifluoromethyl)phenyl]acetate
CID 126597178
benzyl 3-bromo-4-(trifluoromethyl)benzoate
CID 155289043
ethyl 3-oxo-3-(4-propoxyphenyl)propanoate
CID 10682113
propyl 4-hydroxy-3,5-bis(trifluoromethyl)benzoate
CID 139980821
ethyl 3-[4-bromo-3-(trifluoromethyl)phenyl]-2-fluoro-3-oxopropanoate
CID 19358354
4-bromo-N-propyl-3-(trifluoromethyl)benzamide
CID 81425842
4-(propoxycarbamoyl)-3-(trifluoromethyl)benzoic acid
CID 167943337
4-bromo-N-(2-ethoxyethyl)-3-(trifluoromethyl)benzamide
CID 81433232
propyl 4-(4-propoxycarbonylphenoxy)-3-(trifluoromethyl)benzoate
CID 139980831
ethyl 2-[2-bromo-4-(3-bromopropanoyl)phenyl]acetate
CID 134631936

Frequently Asked Questions

What is the IUPAC name of propyl 3-[3-bromo-4-(trifluoromethyl)phenyl]-3-oxopropanoate?
The IUPAC name of propyl 3-[3-bromo-4-(trifluoromethyl)phenyl]-3-oxopropanoate (CID 19852409) is propyl 3-[3-bromo-4-(trifluoromethyl)phenyl]-3-oxopropanoate.
What is the SMILES notation for propyl 3-[3-bromo-4-(trifluoromethyl)phenyl]-3-oxopropanoate?
The canonical SMILES for propyl 3-[3-bromo-4-(trifluoromethyl)phenyl]-3-oxopropanoate is CCCOC(=O)CC(=O)c1ccc(C(F)(F)F)c(Br)c1.
What is the InChIKey of propyl 3-[3-bromo-4-(trifluoromethyl)phenyl]-3-oxopropanoate?
The InChIKey is MVBQUKSTLGOGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF3O3/c1-2-5-20-12(19)7-11(18)8-3-4-9(10(14)6-8)13(15,16)17/h3-4,6H,2,5,7H2,1H3.
What are the key properties of propyl 3-[3-bromo-4-(trifluoromethyl)phenyl]-3-oxopropanoate?
propyl 3-[3-bromo-4-(trifluoromethyl)phenyl]-3-oxopropanoate has a molecular weight of 353.13 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[3-bromo-4-(trifluoromethyl)phenyl]-3-oxopropanoate is sourced from PubChem (CID 19852409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).