2-[2-(1-bromo-2-oxopropyl)-6-(trifluoromethylsulfanyl)phenyl]acetic acid

C12H10BrF3O3S — CID 170837328

IUPAC2-[2-(1-bromo-2-oxopropyl)-6-(trifluoromethylsulfanyl)phenyl]acetic acid
SMILESCC(=O)C(Br)c1cccc(SC(F)(F)F)c1CC(=O)O
InChIInChI=1S/C12H10BrF3O3S/c1-6(17)11(13)7-3-2-4-9(20-12(14,15)16)8(7)5-10(18)19/h2-4,11H,5H2,1H3,(H,18,19)
InChIKeyZEDREMFLNXKIMN-UHFFFAOYSA-N
MW371.17 g/mol
LogP3.95
Rot. Bonds5

About 2-[2-(1-bromo-2-oxopropyl)-6-(trifluoromethylsulfanyl)phenyl]acetic acid

2-[2-(1-bromo-2-oxopropyl)-6-(trifluoromethylsulfanyl)phenyl]acetic acid (PubChem CID 170837328) has the molecular formula C12H10BrF3O3S and a molecular weight of 371.17 g/mol. Its IUPAC name is 2-[2-(1-bromo-2-oxopropyl)-6-(trifluoromethylsulfanyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(1-bromo-2-oxopropyl)-6-(trifluoromethylsulfanyl)phenyl]acetic acid
PubChem CID170837328
Molecular FormulaC12H10BrF3O3S
Molecular Weight371.17 g/mol
Exact Mass369.95
IUPAC Name2-[2-(1-bromo-2-oxopropyl)-6-(trifluoromethylsulfanyl)phenyl]acetic acid
SMILESCC(=O)C(Br)c1cccc(SC(F)(F)F)c1CC(=O)O
InChIInChI=1S/C12H10BrF3O3S/c1-6(17)11(13)7-3-2-4-9(20-12(14,15)16)8(7)5-10(18)19/h2-4,11H,5H2,1H3,(H,18,19)
InChIKeyZEDREMFLNXKIMN-UHFFFAOYSA-N
XLogP3.95
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.17
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-(1-bromo-2-oxopropyl)-6-(trifluoromethylsulfanyl)phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(1-bromo-2-oxopropyl)-6-formylphenyl]acetic acid
CID 170837352
1-bromo-1-[3-chloro-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166640439
1-bromo-1-[3-(trifluoromethoxy)-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 134615871
3-[2-bromo-6-(trifluoromethylsulfanyl)phenyl]propanoic acid
CID 134621418
1-bromo-1-[5-chloro-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166640445
1-bromo-1-[2-(bromomethyl)-3-hydroxyphenyl]propan-2-one
CID 131030464
1-bromo-1-[2-(chloromethyl)-3-fluorophenyl]propan-2-one
CID 130781651
1-bromo-1-[3-(bromomethyl)-2-ethylphenyl]propan-2-one
CID 131495674
1-[3-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one
CID 166640557
1-[2,6-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one
CID 166641228
1-bromo-1-[2-(chloromethyl)-3-hydroxyphenyl]propan-2-one
CID 130983745
1-bromo-1-(2-ethyl-3-sulfanylphenyl)propan-2-one
CID 131093606

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-bromo-2-oxopropyl)-6-(trifluoromethylsulfanyl)phenyl]acetic acid?
The IUPAC name of 2-[2-(1-bromo-2-oxopropyl)-6-(trifluoromethylsulfanyl)phenyl]acetic acid (CID 170837328) is 2-[2-(1-bromo-2-oxopropyl)-6-(trifluoromethylsulfanyl)phenyl]acetic acid.
What is the SMILES notation for 2-[2-(1-bromo-2-oxopropyl)-6-(trifluoromethylsulfanyl)phenyl]acetic acid?
The canonical SMILES for 2-[2-(1-bromo-2-oxopropyl)-6-(trifluoromethylsulfanyl)phenyl]acetic acid is CC(=O)C(Br)c1cccc(SC(F)(F)F)c1CC(=O)O.
What is the InChIKey of 2-[2-(1-bromo-2-oxopropyl)-6-(trifluoromethylsulfanyl)phenyl]acetic acid?
The InChIKey is ZEDREMFLNXKIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF3O3S/c1-6(17)11(13)7-3-2-4-9(20-12(14,15)16)8(7)5-10(18)19/h2-4,11H,5H2,1H3,(H,18,19).
What are the key properties of 2-[2-(1-bromo-2-oxopropyl)-6-(trifluoromethylsulfanyl)phenyl]acetic acid?
2-[2-(1-bromo-2-oxopropyl)-6-(trifluoromethylsulfanyl)phenyl]acetic acid has a molecular weight of 371.17 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-bromo-2-oxopropyl)-6-(trifluoromethylsulfanyl)phenyl]acetic acid is sourced from PubChem (CID 170837328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).