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

C12H12BrF3O2 — CID 134616279

IUPAC1-bromo-3-[2-ethoxy-5-(trifluoromethyl)phenyl]propan-2-one
SMILESCCOc1ccc(C(F)(F)F)cc1CC(=O)CBr
InChIInChI=1S/C12H12BrF3O2/c1-2-18-11-4-3-9(12(14,15)16)5-8(11)6-10(17)7-13/h3-5H,2,6-7H2,1H3
InChIKeyGXTDWIKRDOIWLX-UHFFFAOYSA-N
MW325.12 g/mol
LogP3.61
Rot. Bonds5

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

1-bromo-3-[2-ethoxy-5-(trifluoromethyl)phenyl]propan-2-one (PubChem CID 134616279) has the molecular formula C12H12BrF3O2 and a molecular weight of 325.12 g/mol. Its IUPAC name is 1-bromo-3-[2-ethoxy-5-(trifluoromethyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-bromo-3-[2-ethoxy-5-(trifluoromethyl)phenyl]propan-2-one
PubChem CID134616279
Molecular FormulaC12H12BrF3O2
Molecular Weight325.12 g/mol
Exact Mass324.00
IUPAC Name1-bromo-3-[2-ethoxy-5-(trifluoromethyl)phenyl]propan-2-one
SMILESCCOc1ccc(C(F)(F)F)cc1CC(=O)CBr
InChIInChI=1S/C12H12BrF3O2/c1-2-18-11-4-3-9(12(14,15)16)5-8(11)6-10(17)7-13/h3-5H,2,6-7H2,1H3
InChIKeyGXTDWIKRDOIWLX-UHFFFAOYSA-N
XLogP3.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.12
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-ethoxy-5-(trifluoromethyl)phenyl]acetic acid
CID 82262840
methyl 2-[2-ethoxy-5-(trifluoromethyl)phenyl]acetate
CID 82646434
1-bromo-3-(2-ethoxy-5-iodophenyl)propan-2-one
CID 134616284
1-[2-ethoxy-5-(trifluoromethyl)phenyl]-2-methylheptan-4-one
CID 83921192
1-bromo-3-[2-bromo-4-(trifluoromethyl)phenyl]propan-2-one
CID 134616187
ethyl 2-(5-tert-butyl-2-ethoxyphenyl)acetate
CID 82553794
1-bromo-3-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]propan-2-one
CID 166641037
2-but-3-enyl-1-ethoxy-4-(trifluoromethyl)benzene
CID 83921215
2-[2-[2-ethoxy-5-(trifluoromethyl)phenyl]ethyl]cyclopropane-1-carboxylic acid
CID 83921264
4-[2-ethoxy-5-(trifluoromethyl)phenyl]butane-1,2-diol
CID 83921247
1-bromo-3-(4-ethoxy-3-iodophenyl)propan-2-one
CID 134616783
2-[2-ethoxy-5-(2-methylbutan-2-yl)phenyl]acetic acid
CID 4992587

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[2-ethoxy-5-(trifluoromethyl)phenyl]propan-2-one?
The IUPAC name of 1-bromo-3-[2-ethoxy-5-(trifluoromethyl)phenyl]propan-2-one (CID 134616279) is 1-bromo-3-[2-ethoxy-5-(trifluoromethyl)phenyl]propan-2-one.
What is the SMILES notation for 1-bromo-3-[2-ethoxy-5-(trifluoromethyl)phenyl]propan-2-one?
The canonical SMILES for 1-bromo-3-[2-ethoxy-5-(trifluoromethyl)phenyl]propan-2-one is CCOc1ccc(C(F)(F)F)cc1CC(=O)CBr.
What is the InChIKey of 1-bromo-3-[2-ethoxy-5-(trifluoromethyl)phenyl]propan-2-one?
The InChIKey is GXTDWIKRDOIWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3O2/c1-2-18-11-4-3-9(12(14,15)16)5-8(11)6-10(17)7-13/h3-5H,2,6-7H2,1H3.
What are the key properties of 1-bromo-3-[2-ethoxy-5-(trifluoromethyl)phenyl]propan-2-one?
1-bromo-3-[2-ethoxy-5-(trifluoromethyl)phenyl]propan-2-one has a molecular weight of 325.12 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[2-ethoxy-5-(trifluoromethyl)phenyl]propan-2-one is sourced from PubChem (CID 134616279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).