1-bromo-3-[2-(difluoromethoxy)-5-methoxyphenyl]propan-2-one

C11H11BrF2O3 — CID 134616094

IUPAC1-bromo-3-[2-(difluoromethoxy)-5-methoxyphenyl]propan-2-one
SMILESCOc1ccc(OC(F)F)c(CC(=O)CBr)c1
InChIInChI=1S/C11H11BrF2O3/c1-16-9-2-3-10(17-11(13)14)7(5-9)4-8(15)6-12/h2-3,5,11H,4,6H2,1H3
InChIKeyVZYHCUWWEONLJJ-UHFFFAOYSA-N
MW309.11 g/mol
LogP2.80
Rot. Bonds6

About 1-bromo-3-[2-(difluoromethoxy)-5-methoxyphenyl]propan-2-one

1-bromo-3-[2-(difluoromethoxy)-5-methoxyphenyl]propan-2-one (PubChem CID 134616094) has the molecular formula C11H11BrF2O3 and a molecular weight of 309.11 g/mol. Its IUPAC name is 1-bromo-3-[2-(difluoromethoxy)-5-methoxyphenyl]propan-2-one.

Molecular Properties

Compound Name1-bromo-3-[2-(difluoromethoxy)-5-methoxyphenyl]propan-2-one
PubChem CID134616094
Molecular FormulaC11H11BrF2O3
Molecular Weight309.11 g/mol
Exact Mass307.99
IUPAC Name1-bromo-3-[2-(difluoromethoxy)-5-methoxyphenyl]propan-2-one
SMILESCOc1ccc(OC(F)F)c(CC(=O)CBr)c1
InChIInChI=1S/C11H11BrF2O3/c1-16-9-2-3-10(17-11(13)14)7(5-9)4-8(15)6-12/h2-3,5,11H,4,6H2,1H3
InChIKeyVZYHCUWWEONLJJ-UHFFFAOYSA-N
XLogP2.80
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 ≤ 52.80
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

1-bromo-3-[2-bromo-4-(difluoromethoxy)phenyl]propan-2-one
CID 134616182
1-bromo-3-[5-(difluoromethyl)-2-methoxyphenyl]propan-2-one
CID 134616858
1-(2-amino-4-methoxyphenyl)-3-bromopropan-2-one
CID 118826696
1-bromo-3-[3-(difluoromethoxy)-2-methylphenyl]propan-2-one
CID 134616416
1-bromo-3-[4-(difluoromethoxy)-3-(difluoromethyl)phenyl]propan-2-one
CID 134624892
1-[5-(bromomethyl)-2-(difluoromethoxy)phenyl]-3-chloropropan-2-one
CID 166641260
1-(2,5-dimethoxyphenyl)-3-sulfanylpropan-2-one
CID 58139295
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(2,5-dimethoxyphenyl)acetamide
CID 78804386
(2S)-2-amino-N-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-4-methylpentanamide
CID 119816354
4-amino-N-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-3-methoxybutanamide;hydrochloride
CID 120594092
N-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-2-(2-methoxyethylamino)acetamide
CID 119816348
4-[[2-(difluoromethoxy)-5-methoxyphenyl]methylamino]cyclohexane-1-carboxylic acid
CID 120509745

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[2-(difluoromethoxy)-5-methoxyphenyl]propan-2-one?
The IUPAC name of 1-bromo-3-[2-(difluoromethoxy)-5-methoxyphenyl]propan-2-one (CID 134616094) is 1-bromo-3-[2-(difluoromethoxy)-5-methoxyphenyl]propan-2-one.
What is the SMILES notation for 1-bromo-3-[2-(difluoromethoxy)-5-methoxyphenyl]propan-2-one?
The canonical SMILES for 1-bromo-3-[2-(difluoromethoxy)-5-methoxyphenyl]propan-2-one is COc1ccc(OC(F)F)c(CC(=O)CBr)c1.
What is the InChIKey of 1-bromo-3-[2-(difluoromethoxy)-5-methoxyphenyl]propan-2-one?
The InChIKey is VZYHCUWWEONLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF2O3/c1-16-9-2-3-10(17-11(13)14)7(5-9)4-8(15)6-12/h2-3,5,11H,4,6H2,1H3.
What are the key properties of 1-bromo-3-[2-(difluoromethoxy)-5-methoxyphenyl]propan-2-one?
1-bromo-3-[2-(difluoromethoxy)-5-methoxyphenyl]propan-2-one has a molecular weight of 309.11 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[2-(difluoromethoxy)-5-methoxyphenyl]propan-2-one is sourced from PubChem (CID 134616094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).