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

C11H11BrF2O3 — CID 134625135

IUPAC3-bromo-1-[2-(difluoromethoxy)-3-methoxyphenyl]propan-1-one
SMILESCOc1cccc(C(=O)CCBr)c1OC(F)F
InChIInChI=1S/C11H11BrF2O3/c1-16-9-4-2-3-7(8(15)5-6-12)10(9)17-11(13)14/h2-4,11H,5-6H2,1H3
InChIKeyGPWJGFVHFYZCKA-UHFFFAOYSA-N
MW309.11 g/mol
LogP3.26
Rot. Bonds6

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

3-bromo-1-[2-(difluoromethoxy)-3-methoxyphenyl]propan-1-one (PubChem CID 134625135) has the molecular formula C11H11BrF2O3 and a molecular weight of 309.11 g/mol. Its IUPAC name is 3-bromo-1-[2-(difluoromethoxy)-3-methoxyphenyl]propan-1-one.

Molecular Properties

Compound Name3-bromo-1-[2-(difluoromethoxy)-3-methoxyphenyl]propan-1-one
PubChem CID134625135
Molecular FormulaC11H11BrF2O3
Molecular Weight309.11 g/mol
Exact Mass307.99
IUPAC Name3-bromo-1-[2-(difluoromethoxy)-3-methoxyphenyl]propan-1-one
SMILESCOc1cccc(C(=O)CCBr)c1OC(F)F
InChIInChI=1S/C11H11BrF2O3/c1-16-9-4-2-3-7(8(15)5-6-12)10(9)17-11(13)14/h2-4,11H,5-6H2,1H3
InChIKeyGPWJGFVHFYZCKA-UHFFFAOYSA-N
XLogP3.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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'}

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Related Compounds

3-bromo-1-[2-(difluoromethoxy)-3-ethoxyphenyl]propan-1-one
CID 134624345
3-bromo-1-(2-fluoro-3-methoxyphenyl)propan-1-one
CID 134658322
2-(difluoromethoxy)-3-methoxy-N-(2-methylpropyl)benzamide
CID 134059564
2-(difluoromethoxy)-3-methoxy-N-naphthalen-1-ylbenzamide
CID 112762767
3-bromo-1-[3-(difluoromethoxy)-2-nitrophenyl]propan-1-one
CID 134624666
N-benzyl-2-(difluoromethoxy)-3-methoxybenzamide
CID 51147930
2-(difluoromethoxy)-3-methoxy-N-[(2-methoxyphenyl)methyl]benzamide
CID 51143674
5-[[2-(difluoromethoxy)-3-methoxybenzoyl]amino]pentanoic acid
CID 119234605
3-bromo-1-[2-(difluoromethyl)-6-methoxyphenyl]propan-1-one
CID 134625176
(2S)-2-[[2-(difluoromethoxy)-3-methoxybenzoyl]amino]propanoic acid
CID 119238118
2-(difluoromethoxy)-3-methoxy-N-[2-(methylamino)propyl]benzamide
CID 120828025
N-(3-bromophenyl)-2-(difluoromethoxy)-3-methoxybenzamide
CID 51148287

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[2-(difluoromethoxy)-3-methoxyphenyl]propan-1-one?
The IUPAC name of 3-bromo-1-[2-(difluoromethoxy)-3-methoxyphenyl]propan-1-one (CID 134625135) is 3-bromo-1-[2-(difluoromethoxy)-3-methoxyphenyl]propan-1-one.
What is the SMILES notation for 3-bromo-1-[2-(difluoromethoxy)-3-methoxyphenyl]propan-1-one?
The canonical SMILES for 3-bromo-1-[2-(difluoromethoxy)-3-methoxyphenyl]propan-1-one is COc1cccc(C(=O)CCBr)c1OC(F)F.
What is the InChIKey of 3-bromo-1-[2-(difluoromethoxy)-3-methoxyphenyl]propan-1-one?
The InChIKey is GPWJGFVHFYZCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF2O3/c1-16-9-4-2-3-7(8(15)5-6-12)10(9)17-11(13)14/h2-4,11H,5-6H2,1H3.
What are the key properties of 3-bromo-1-[2-(difluoromethoxy)-3-methoxyphenyl]propan-1-one?
3-bromo-1-[2-(difluoromethoxy)-3-methoxyphenyl]propan-1-one has a molecular weight of 309.11 g/mol, XLogP of 3.26, 6 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-methoxyphenyl]propan-1-one is sourced from PubChem (CID 134625135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).