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

C12H12BrF3O3 — CID 134624533

IUPAC3-bromo-1-[2-ethoxy-5-(trifluoromethoxy)phenyl]propan-1-one
SMILESCCOc1ccc(OC(F)(F)F)cc1C(=O)CCBr
InChIInChI=1S/C12H12BrF3O3/c1-2-18-11-4-3-8(19-12(14,15)16)7-9(11)10(17)5-6-13/h3-4,7H,2,5-6H2,1H3
InChIKeyMWZVLNFYTKJCST-UHFFFAOYSA-N
MW341.12 g/mol
LogP3.95
Rot. Bonds6

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

3-bromo-1-[2-ethoxy-5-(trifluoromethoxy)phenyl]propan-1-one (PubChem CID 134624533) has the molecular formula C12H12BrF3O3 and a molecular weight of 341.12 g/mol. Its IUPAC name is 3-bromo-1-[2-ethoxy-5-(trifluoromethoxy)phenyl]propan-1-one.

Molecular Properties

Compound Name3-bromo-1-[2-ethoxy-5-(trifluoromethoxy)phenyl]propan-1-one
PubChem CID134624533
Molecular FormulaC12H12BrF3O3
Molecular Weight341.12 g/mol
Exact Mass339.99
IUPAC Name3-bromo-1-[2-ethoxy-5-(trifluoromethoxy)phenyl]propan-1-one
SMILESCCOc1ccc(OC(F)(F)F)cc1C(=O)CCBr
InChIInChI=1S/C12H12BrF3O3/c1-2-18-11-4-3-8(19-12(14,15)16)7-9(11)10(17)5-6-13/h3-4,7H,2,5-6H2,1H3
InChIKeyMWZVLNFYTKJCST-UHFFFAOYSA-N
XLogP3.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.12
LogP ≤ 53.95
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

2-ethoxy-5-(trifluoromethoxy)benzoate
CID 170682099
2-ethoxy-5-(trifluoromethoxy)benzamide
CID 170997994
3-bromo-1-(5-ethoxy-2-methoxyphenyl)propan-1-one
CID 134625052
1-[2,5-bis(trifluoromethoxy)phenyl]propan-1-one
CID 118807482
3-bromo-1-[4-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]propan-1-one
CID 134624915
3-bromo-1-[2-chloro-4-(trifluoromethoxy)phenyl]propan-1-one
CID 134625193
3-bromo-1-[2-ethoxy-3-(trifluoromethoxy)phenyl]propan-1-one
CID 134624512
1-bromo-1-[2-ethoxy-5-(trifluoromethoxy)phenyl]propan-2-one
CID 134615762
ethyl 4-(3-bromopropanoyl)-3-ethoxybenzoate
CID 134642950
methyl 2-[2-ethoxy-5-(trifluoromethoxy)phenyl]acetate
CID 170998049
ethyl 2-[2-ethoxy-5-(trifluoromethoxy)phenyl]acetate
CID 170998059
1-[2-amino-5-(trifluoromethoxy)phenyl]pentan-1-one
CID 83988078

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[2-ethoxy-5-(trifluoromethoxy)phenyl]propan-1-one?
The IUPAC name of 3-bromo-1-[2-ethoxy-5-(trifluoromethoxy)phenyl]propan-1-one (CID 134624533) is 3-bromo-1-[2-ethoxy-5-(trifluoromethoxy)phenyl]propan-1-one.
What is the SMILES notation for 3-bromo-1-[2-ethoxy-5-(trifluoromethoxy)phenyl]propan-1-one?
The canonical SMILES for 3-bromo-1-[2-ethoxy-5-(trifluoromethoxy)phenyl]propan-1-one is CCOc1ccc(OC(F)(F)F)cc1C(=O)CCBr.
What is the InChIKey of 3-bromo-1-[2-ethoxy-5-(trifluoromethoxy)phenyl]propan-1-one?
The InChIKey is MWZVLNFYTKJCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3O3/c1-2-18-11-4-3-8(19-12(14,15)16)7-9(11)10(17)5-6-13/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 3-bromo-1-[2-ethoxy-5-(trifluoromethoxy)phenyl]propan-1-one?
3-bromo-1-[2-ethoxy-5-(trifluoromethoxy)phenyl]propan-1-one has a molecular weight of 341.12 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[2-ethoxy-5-(trifluoromethoxy)phenyl]propan-1-one is sourced from PubChem (CID 134624533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).