2-bromo-1-[3-ethoxy-4-(trifluoromethoxy)phenyl]ethanone

C11H10BrF3O3 — CID 170998080

IUPAC2-bromo-1-[3-ethoxy-4-(trifluoromethoxy)phenyl]ethanone
SMILESCCOc1cc(C(=O)CBr)ccc1OC(F)(F)F
InChIInChI=1S/C11H10BrF3O3/c1-2-17-10-5-7(8(16)6-12)3-4-9(10)18-11(13,14)15/h3-5H,2,6H2,1H3
InChIKeyURAXEEFEQBLGLS-UHFFFAOYSA-N
MW327.10 g/mol
LogP3.56
Rot. Bonds5

About 2-bromo-1-[3-ethoxy-4-(trifluoromethoxy)phenyl]ethanone

2-bromo-1-[3-ethoxy-4-(trifluoromethoxy)phenyl]ethanone (PubChem CID 170998080) has the molecular formula C11H10BrF3O3 and a molecular weight of 327.10 g/mol. Its IUPAC name is 2-bromo-1-[3-ethoxy-4-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[3-ethoxy-4-(trifluoromethoxy)phenyl]ethanone
PubChem CID170998080
Molecular FormulaC11H10BrF3O3
Molecular Weight327.10 g/mol
Exact Mass325.98
IUPAC Name2-bromo-1-[3-ethoxy-4-(trifluoromethoxy)phenyl]ethanone
SMILESCCOc1cc(C(=O)CBr)ccc1OC(F)(F)F
InChIInChI=1S/C11H10BrF3O3/c1-2-17-10-5-7(8(16)6-12)3-4-9(10)18-11(13,14)15/h3-5H,2,6H2,1H3
InChIKeyURAXEEFEQBLGLS-UHFFFAOYSA-N
XLogP3.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.10
LogP ≤ 53.56
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-bromo-1-[3-hydroxy-4-(trifluoromethoxy)phenyl]ethanone
CID 170998241
2-bromo-1-[4-fluoro-3-(trifluoromethoxy)phenyl]ethanone
CID 98041667
1-[4-amino-3-(trifluoromethoxy)phenyl]-2-bromoethanone
CID 170997638
2-bromo-1-(4-ethoxy-3-methylphenyl)ethanone
CID 82482827
4-(2-bromoacetyl)-2-(trifluoromethoxy)benzonitrile
CID 171028569
N-[4-(2-bromoacetyl)-2-ethoxyphenyl]-2,2,2-trifluoroacetamide
CID 82258660
3-propoxy-4-(trifluoromethoxy)benzoic acid
CID 170682125
tert-butyl N-[4-(2-bromoacetyl)-2-(trifluoromethoxy)phenyl]carbamate
CID 164842628
3-bromo-1-[2-ethoxy-5-(trifluoromethoxy)phenyl]propan-1-one
CID 134624533
1-(3,4-diethoxyphenyl)-3,3-dimethylbutan-1-one
CID 43337636
2-bromo-1-(4-methoxy-3-propoxyphenyl)ethanone
CID 54341335
3-bromo-1-(4-ethoxy-3-ethylphenyl)propan-1-one
CID 134624962

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[3-ethoxy-4-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 2-bromo-1-[3-ethoxy-4-(trifluoromethoxy)phenyl]ethanone (CID 170998080) is 2-bromo-1-[3-ethoxy-4-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 2-bromo-1-[3-ethoxy-4-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 2-bromo-1-[3-ethoxy-4-(trifluoromethoxy)phenyl]ethanone is CCOc1cc(C(=O)CBr)ccc1OC(F)(F)F.
What is the InChIKey of 2-bromo-1-[3-ethoxy-4-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is URAXEEFEQBLGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3O3/c1-2-17-10-5-7(8(16)6-12)3-4-9(10)18-11(13,14)15/h3-5H,2,6H2,1H3.
What are the key properties of 2-bromo-1-[3-ethoxy-4-(trifluoromethoxy)phenyl]ethanone?
2-bromo-1-[3-ethoxy-4-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 327.10 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[3-ethoxy-4-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 170998080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).