1-bromo-1-[3-ethoxy-5-(trifluoromethoxy)phenyl]propan-2-one

C12H12BrF3O3 — CID 134615894

IUPAC1-bromo-1-[3-ethoxy-5-(trifluoromethoxy)phenyl]propan-2-one
SMILESCCOc1cc(OC(F)(F)F)cc(C(Br)C(C)=O)c1
InChIInChI=1S/C12H12BrF3O3/c1-3-18-9-4-8(11(13)7(2)17)5-10(6-9)19-12(14,15)16/h4-6,11H,3H2,1-2H3
InChIKeySESXRWHAMLYTQL-UHFFFAOYSA-N
MW341.12 g/mol
LogP4.01
Rot. Bonds5

About 1-bromo-1-[3-ethoxy-5-(trifluoromethoxy)phenyl]propan-2-one

1-bromo-1-[3-ethoxy-5-(trifluoromethoxy)phenyl]propan-2-one (PubChem CID 134615894) has the molecular formula C12H12BrF3O3 and a molecular weight of 341.12 g/mol. Its IUPAC name is 1-bromo-1-[3-ethoxy-5-(trifluoromethoxy)phenyl]propan-2-one.

Molecular Properties

Compound Name1-bromo-1-[3-ethoxy-5-(trifluoromethoxy)phenyl]propan-2-one
PubChem CID134615894
Molecular FormulaC12H12BrF3O3
Molecular Weight341.12 g/mol
Exact Mass339.99
IUPAC Name1-bromo-1-[3-ethoxy-5-(trifluoromethoxy)phenyl]propan-2-one
SMILESCCOc1cc(OC(F)(F)F)cc(C(Br)C(C)=O)c1
InChIInChI=1S/C12H12BrF3O3/c1-3-18-9-4-8(11(13)7(2)17)5-10(6-9)19-12(14,15)16/h4-6,11H,3H2,1-2H3
InChIKeySESXRWHAMLYTQL-UHFFFAOYSA-N
XLogP4.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.12
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-ethoxy-5-(trifluoromethoxy)phenyl]ethanone
CID 164895664
1-bromo-1-[3-(chloromethyl)-5-ethoxyphenyl]propan-2-one
CID 131256210
1-bromo-1-[2-ethoxy-5-(trifluoromethoxy)phenyl]propan-2-one
CID 134615762
1-bromo-1-[2-ethoxy-4-(trifluoromethoxy)phenyl]propan-2-one
CID 134615758
1-bromo-1-[2-ethoxy-6-(trifluoromethoxy)phenyl]propan-2-one
CID 134615767
2-[2-(1-bromo-2-oxopropyl)-5-(trifluoromethoxy)phenyl]acetonitrile
CID 170837261
1-bromo-1-[3-ethoxy-2-(trifluoromethoxy)phenyl]propan-2-one
CID 134615885
1-bromo-1-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]propan-2-one
CID 134615669
ethyl 3-[3-bromo-5-(trifluoromethoxy)phenyl]-2,3-dihydroxypropanoate
CID 171867382
1-[3-(difluoromethyl)-5-ethoxyphenyl]ethanone
CID 170996432
1-bromo-1-(4-ethoxy-2-iodophenyl)propan-2-one
CID 131480490
1-chloro-1-[3-methyl-5-(trifluoromethoxy)phenyl]propan-2-one
CID 134621105

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-[3-ethoxy-5-(trifluoromethoxy)phenyl]propan-2-one?
The IUPAC name of 1-bromo-1-[3-ethoxy-5-(trifluoromethoxy)phenyl]propan-2-one (CID 134615894) is 1-bromo-1-[3-ethoxy-5-(trifluoromethoxy)phenyl]propan-2-one.
What is the SMILES notation for 1-bromo-1-[3-ethoxy-5-(trifluoromethoxy)phenyl]propan-2-one?
The canonical SMILES for 1-bromo-1-[3-ethoxy-5-(trifluoromethoxy)phenyl]propan-2-one is CCOc1cc(OC(F)(F)F)cc(C(Br)C(C)=O)c1.
What is the InChIKey of 1-bromo-1-[3-ethoxy-5-(trifluoromethoxy)phenyl]propan-2-one?
The InChIKey is SESXRWHAMLYTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3O3/c1-3-18-9-4-8(11(13)7(2)17)5-10(6-9)19-12(14,15)16/h4-6,11H,3H2,1-2H3.
What are the key properties of 1-bromo-1-[3-ethoxy-5-(trifluoromethoxy)phenyl]propan-2-one?
1-bromo-1-[3-ethoxy-5-(trifluoromethoxy)phenyl]propan-2-one has a molecular weight of 341.12 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-[3-ethoxy-5-(trifluoromethoxy)phenyl]propan-2-one is sourced from PubChem (CID 134615894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).