2-bromo-1-[4-(difluoromethoxy)-2-methoxyphenyl]propan-1-one

C11H11BrF2O3 — CID 134619118

IUPAC2-bromo-1-[4-(difluoromethoxy)-2-methoxyphenyl]propan-1-one
SMILESCOc1cc(OC(F)F)ccc1C(=O)C(C)Br
InChIInChI=1S/C11H11BrF2O3/c1-6(12)10(15)8-4-3-7(17-11(13)14)5-9(8)16-2/h3-6,11H,1-2H3
InChIKeyKDNPQDCVORQFDG-UHFFFAOYSA-N
MW309.11 g/mol
LogP3.26
Rot. Bonds5

About 2-bromo-1-[4-(difluoromethoxy)-2-methoxyphenyl]propan-1-one

2-bromo-1-[4-(difluoromethoxy)-2-methoxyphenyl]propan-1-one (PubChem CID 134619118) has the molecular formula C11H11BrF2O3 and a molecular weight of 309.11 g/mol. Its IUPAC name is 2-bromo-1-[4-(difluoromethoxy)-2-methoxyphenyl]propan-1-one.

Molecular Properties

Compound Name2-bromo-1-[4-(difluoromethoxy)-2-methoxyphenyl]propan-1-one
PubChem CID134619118
Molecular FormulaC11H11BrF2O3
Molecular Weight309.11 g/mol
Exact Mass307.99
IUPAC Name2-bromo-1-[4-(difluoromethoxy)-2-methoxyphenyl]propan-1-one
SMILESCOc1cc(OC(F)F)ccc1C(=O)C(C)Br
InChIInChI=1S/C11H11BrF2O3/c1-6(12)10(15)8-4-3-7(17-11(13)14)5-9(8)16-2/h3-6,11H,1-2H3
InChIKeyKDNPQDCVORQFDG-UHFFFAOYSA-N
XLogP3.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.11
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-bromo-1-[4-(difluoromethoxy)-2-methoxyphenyl]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

(2S)-2-bromo-1-(2-methoxyphenyl)propan-1-one
CID 94723757
(2R)-2-bromo-1-(2-methoxyphenyl)propan-1-one
CID 94723758
2-bromo-1-(2-methoxy-4,5-dimethylphenyl)propan-1-one
CID 12937025
2-bromo-1-[5-(difluoromethyl)-2-methoxyphenyl]propan-1-one
CID 134619123
2-bromo-1-[2-(difluoromethoxy)-5-fluorophenyl]propan-1-one
CID 134619294
2-bromo-1-[4-(difluoromethoxy)-3-methoxyphenyl]propan-1-one
CID 19106513
2-bromo-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-one
CID 62866207
2-bromo-1-(5-chloro-2-methoxy-4-methylphenyl)propan-1-one
CID 82489786
3-[2-(difluoromethoxy)phenyl]-1-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 4796085
[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 55548173
1-[5-(difluoromethoxy)-2-methoxyphenyl]propan-1-one
CID 134628763
2-bromo-1-(2,4-dimethoxy-3-methylphenyl)propan-1-one
CID 14199715

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[4-(difluoromethoxy)-2-methoxyphenyl]propan-1-one?
The IUPAC name of 2-bromo-1-[4-(difluoromethoxy)-2-methoxyphenyl]propan-1-one (CID 134619118) is 2-bromo-1-[4-(difluoromethoxy)-2-methoxyphenyl]propan-1-one.
What is the SMILES notation for 2-bromo-1-[4-(difluoromethoxy)-2-methoxyphenyl]propan-1-one?
The canonical SMILES for 2-bromo-1-[4-(difluoromethoxy)-2-methoxyphenyl]propan-1-one is COc1cc(OC(F)F)ccc1C(=O)C(C)Br.
What is the InChIKey of 2-bromo-1-[4-(difluoromethoxy)-2-methoxyphenyl]propan-1-one?
The InChIKey is KDNPQDCVORQFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF2O3/c1-6(12)10(15)8-4-3-7(17-11(13)14)5-9(8)16-2/h3-6,11H,1-2H3.
What are the key properties of 2-bromo-1-[4-(difluoromethoxy)-2-methoxyphenyl]propan-1-one?
2-bromo-1-[4-(difluoromethoxy)-2-methoxyphenyl]propan-1-one has a molecular weight of 309.11 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[4-(difluoromethoxy)-2-methoxyphenyl]propan-1-one is sourced from PubChem (CID 134619118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).