1-[4-(2-bromo-3,3,3-trifluoropropoxy)-3-methoxyphenyl]ethanone

C12H12BrF3O3 — CID 64759126

IUPAC1-[4-(2-bromo-3,3,3-trifluoropropoxy)-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCC(Br)C(F)(F)F
InChIInChI=1S/C12H12BrF3O3/c1-7(17)8-3-4-9(10(5-8)18-2)19-6-11(13)12(14,15)16/h3-5,11H,6H2,1-2H3
InChIKeyWMPSHQWVKYUXFP-UHFFFAOYSA-N
MW341.12 g/mol
LogP3.60
Rot. Bonds5

About 1-[4-(2-bromo-3,3,3-trifluoropropoxy)-3-methoxyphenyl]ethanone

1-[4-(2-bromo-3,3,3-trifluoropropoxy)-3-methoxyphenyl]ethanone (PubChem CID 64759126) has the molecular formula C12H12BrF3O3 and a molecular weight of 341.12 g/mol. Its IUPAC name is 1-[4-(2-bromo-3,3,3-trifluoropropoxy)-3-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-(2-bromo-3,3,3-trifluoropropoxy)-3-methoxyphenyl]ethanone
PubChem CID64759126
Molecular FormulaC12H12BrF3O3
Molecular Weight341.12 g/mol
Exact Mass339.99
IUPAC Name1-[4-(2-bromo-3,3,3-trifluoropropoxy)-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCC(Br)C(F)(F)F
InChIInChI=1S/C12H12BrF3O3/c1-7(17)8-3-4-9(10(5-8)18-2)19-6-11(13)12(14,15)16/h3-5,11H,6H2,1-2H3
InChIKeyWMPSHQWVKYUXFP-UHFFFAOYSA-N
XLogP3.60
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 ≤ 53.60
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

3-(4-acetyl-2-methoxyphenoxy)-2-methylpropanoic acid
CID 43537568
4-(2-bromo-3,3,3-trifluoropropoxy)-3-methoxybenzonitrile
CID 64758305
1-[4-(2-ethylhexoxy)-3-methoxyphenyl]ethanone
CID 63531574
1-[4-[2-(bromomethyl)pentoxy]-3-methoxyphenyl]ethanone
CID 65010866
1-[4-[2-(3,5-dimethylphenyl)-2-hydroxyethoxy]-3-methoxyphenyl]ethanone
CID 109414325
1-[4-[(2S)-3-[4-[(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 51623805
[(2R)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl] 4-(4-acetyl-2-methoxyphenoxy)butanoate
CID 97059849
1-[3-methoxy-4-(3-methoxypropoxy)phenyl]ethanone
CID 60778711
1-(4-acetyl-2-methoxyphenoxy)butan-2-one
CID 62041056
1-[3-methoxy-4-(3-methylsulfonylpropoxy)phenyl]ethanone
CID 63191642
1-[3-methoxy-4-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]oxy]phenyl]ethanone
CID 167313160
6-(4-acetyl-2-methoxyphenoxy)hexan-2-one
CID 62029689

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-bromo-3,3,3-trifluoropropoxy)-3-methoxyphenyl]ethanone?
The IUPAC name of 1-[4-(2-bromo-3,3,3-trifluoropropoxy)-3-methoxyphenyl]ethanone (CID 64759126) is 1-[4-(2-bromo-3,3,3-trifluoropropoxy)-3-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[4-(2-bromo-3,3,3-trifluoropropoxy)-3-methoxyphenyl]ethanone?
The canonical SMILES for 1-[4-(2-bromo-3,3,3-trifluoropropoxy)-3-methoxyphenyl]ethanone is COc1cc(C(C)=O)ccc1OCC(Br)C(F)(F)F.
What is the InChIKey of 1-[4-(2-bromo-3,3,3-trifluoropropoxy)-3-methoxyphenyl]ethanone?
The InChIKey is WMPSHQWVKYUXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3O3/c1-7(17)8-3-4-9(10(5-8)18-2)19-6-11(13)12(14,15)16/h3-5,11H,6H2,1-2H3.
What are the key properties of 1-[4-(2-bromo-3,3,3-trifluoropropoxy)-3-methoxyphenyl]ethanone?
1-[4-(2-bromo-3,3,3-trifluoropropoxy)-3-methoxyphenyl]ethanone has a molecular weight of 341.12 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-bromo-3,3,3-trifluoropropoxy)-3-methoxyphenyl]ethanone is sourced from PubChem (CID 64759126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).