3-bromo-1-[2-(difluoromethoxy)-3-ethoxyphenyl]propan-1-one

C12H13BrF2O3 — CID 134624345

IUPAC3-bromo-1-[2-(difluoromethoxy)-3-ethoxyphenyl]propan-1-one
SMILESCCOc1cccc(C(=O)CCBr)c1OC(F)F
InChIInChI=1S/C12H13BrF2O3/c1-2-17-10-5-3-4-8(9(16)6-7-13)11(10)18-12(14)15/h3-5,12H,2,6-7H2,1H3
InChIKeyGNGIQHHERLWGJR-UHFFFAOYSA-N
MW323.13 g/mol
LogP3.65
Rot. Bonds7

About 3-bromo-1-[2-(difluoromethoxy)-3-ethoxyphenyl]propan-1-one

3-bromo-1-[2-(difluoromethoxy)-3-ethoxyphenyl]propan-1-one (PubChem CID 134624345) has the molecular formula C12H13BrF2O3 and a molecular weight of 323.13 g/mol. Its IUPAC name is 3-bromo-1-[2-(difluoromethoxy)-3-ethoxyphenyl]propan-1-one.

Molecular Properties

Compound Name3-bromo-1-[2-(difluoromethoxy)-3-ethoxyphenyl]propan-1-one
PubChem CID134624345
Molecular FormulaC12H13BrF2O3
Molecular Weight323.13 g/mol
Exact Mass322.00
IUPAC Name3-bromo-1-[2-(difluoromethoxy)-3-ethoxyphenyl]propan-1-one
SMILESCCOc1cccc(C(=O)CCBr)c1OC(F)F
InChIInChI=1S/C12H13BrF2O3/c1-2-17-10-5-3-4-8(9(16)6-7-13)11(10)18-12(14)15/h3-5,12H,2,6-7H2,1H3
InChIKeyGNGIQHHERLWGJR-UHFFFAOYSA-N
XLogP3.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.13
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-bromo-1-[2-(difluoromethoxy)-3-ethoxyphenyl]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

3-bromo-1-[2-(difluoromethoxy)-3-methoxyphenyl]propan-1-one
CID 134625135
3-bromo-1-(2-ethoxy-3-hydroxyphenyl)propan-1-one
CID 134624516
3-bromo-1-(3-ethoxy-2-fluorophenyl)propan-1-one
CID 134624784
3-bromo-1-[2-ethoxy-3-(trifluoromethoxy)phenyl]propan-1-one
CID 134624512
3-bromo-1-(2,6-diethoxyphenyl)propan-1-one
CID 134624450
3-bromo-1-[3-(difluoromethoxy)-2-nitrophenyl]propan-1-one
CID 134624666
1-[(Z)-2-bromoethenyl]-2-(difluoromethoxy)-3-ethoxybenzene
CID 165468768
ethyl 3-(3-bromopropanoyl)-2-methylbenzoate
CID 134632561
3-bromo-1-(2-fluoro-3-methoxyphenyl)propan-1-one
CID 134658322
3-bromo-1-[2-(difluoromethoxy)-4-ethylphenyl]propan-1-one
CID 134624355
3-amino-1-(3-ethoxy-2-phenylmethoxyphenyl)propan-1-one
CID 117482319
3-bromo-1-[2-(difluoromethoxy)-6-iodophenyl]propan-1-one
CID 134625152

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[2-(difluoromethoxy)-3-ethoxyphenyl]propan-1-one?
The IUPAC name of 3-bromo-1-[2-(difluoromethoxy)-3-ethoxyphenyl]propan-1-one (CID 134624345) is 3-bromo-1-[2-(difluoromethoxy)-3-ethoxyphenyl]propan-1-one.
What is the SMILES notation for 3-bromo-1-[2-(difluoromethoxy)-3-ethoxyphenyl]propan-1-one?
The canonical SMILES for 3-bromo-1-[2-(difluoromethoxy)-3-ethoxyphenyl]propan-1-one is CCOc1cccc(C(=O)CCBr)c1OC(F)F.
What is the InChIKey of 3-bromo-1-[2-(difluoromethoxy)-3-ethoxyphenyl]propan-1-one?
The InChIKey is GNGIQHHERLWGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF2O3/c1-2-17-10-5-3-4-8(9(16)6-7-13)11(10)18-12(14)15/h3-5,12H,2,6-7H2,1H3.
What are the key properties of 3-bromo-1-[2-(difluoromethoxy)-3-ethoxyphenyl]propan-1-one?
3-bromo-1-[2-(difluoromethoxy)-3-ethoxyphenyl]propan-1-one has a molecular weight of 323.13 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[2-(difluoromethoxy)-3-ethoxyphenyl]propan-1-one is sourced from PubChem (CID 134624345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).