1-(3-bromo-2,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one

C13H14BrF3O4 — CID 103206850

IUPAC1-(3-bromo-2,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESCOc1ccc(C(=O)CCOCC(F)(F)F)c(OC)c1Br
InChIInChI=1S/C13H14BrF3O4/c1-19-10-4-3-8(12(20-2)11(10)14)9(18)5-6-21-7-13(15,16)17/h3-4H,5-7H2,1-2H3
InChIKeyRYAWAGVIQYOBMJ-UHFFFAOYSA-N
MW371.15 g/mol
LogP3.62
Rot. Bonds7

About 1-(3-bromo-2,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one

1-(3-bromo-2,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one (PubChem CID 103206850) has the molecular formula C13H14BrF3O4 and a molecular weight of 371.15 g/mol. Its IUPAC name is 1-(3-bromo-2,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one.

Molecular Properties

Compound Name1-(3-bromo-2,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
PubChem CID103206850
Molecular FormulaC13H14BrF3O4
Molecular Weight371.15 g/mol
Exact Mass370.00
IUPAC Name1-(3-bromo-2,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESCOc1ccc(C(=O)CCOCC(F)(F)F)c(OC)c1Br
InChIInChI=1S/C13H14BrF3O4/c1-19-10-4-3-8(12(20-2)11(10)14)9(18)5-6-21-7-13(15,16)17/h3-4H,5-7H2,1-2H3
InChIKeyRYAWAGVIQYOBMJ-UHFFFAOYSA-N
XLogP3.62
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.15
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(3-bromo-2,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one 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

1-(3-bromo-2,4-dimethoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 103206851
1-(2-methoxy-3,4-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103433078
2-(2,2,2-trifluoroethoxy)-1-(2,3,4-trimethoxyphenyl)ethanone
CID 103206613
1-(2-fluoro-4,5-dimethoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103206671
1-(3-bromo-2,4-dimethoxyphenyl)-3-(diethylamino)propan-1-one
CID 103523080
1-(4-methoxy-3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103206599
1-(3-bromo-2,4-dimethoxyphenyl)-3-piperidin-4-ylpropan-1-one
CID 103524254
1-(3-bromo-2,4-dimethoxyphenyl)-4-methoxy-3-methylbutan-1-one
CID 103524399
1-(4-chloronaphthalen-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103206733
1-(5-bromo-2-methoxyphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 103146880
6-amino-1-(3-bromo-2,4-dimethoxyphenyl)-4-methylhexan-1-one
CID 103524296
1-(3-bromo-2,4-dimethoxyphenyl)-2-propan-2-yloxyethanone
CID 103524366

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The IUPAC name of 1-(3-bromo-2,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one (CID 103206850) is 1-(3-bromo-2,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one.
What is the SMILES notation for 1-(3-bromo-2,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The canonical SMILES for 1-(3-bromo-2,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one is COc1ccc(C(=O)CCOCC(F)(F)F)c(OC)c1Br.
What is the InChIKey of 1-(3-bromo-2,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The InChIKey is RYAWAGVIQYOBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF3O4/c1-19-10-4-3-8(12(20-2)11(10)14)9(18)5-6-21-7-13(15,16)17/h3-4H,5-7H2,1-2H3.
What are the key properties of 1-(3-bromo-2,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
1-(3-bromo-2,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one has a molecular weight of 371.15 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one is sourced from PubChem (CID 103206850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).