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

C11H11BrF2O3 — CID 134615829

IUPAC1-bromo-1-[3-(difluoromethoxy)-2-methoxyphenyl]propan-2-one
SMILESCOc1c(OC(F)F)cccc1C(Br)C(C)=O
InChIInChI=1S/C11H11BrF2O3/c1-6(15)9(12)7-4-3-5-8(10(7)16-2)17-11(13)14/h3-5,9,11H,1-2H3
InChIKeyZFIHEHLQDRSBDE-UHFFFAOYSA-N
MW309.11 g/mol
LogP3.32
Rot. Bonds5

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

1-bromo-1-[3-(difluoromethoxy)-2-methoxyphenyl]propan-2-one (PubChem CID 134615829) has the molecular formula C11H11BrF2O3 and a molecular weight of 309.11 g/mol. Its IUPAC name is 1-bromo-1-[3-(difluoromethoxy)-2-methoxyphenyl]propan-2-one.

Molecular Properties

Compound Name1-bromo-1-[3-(difluoromethoxy)-2-methoxyphenyl]propan-2-one
PubChem CID134615829
Molecular FormulaC11H11BrF2O3
Molecular Weight309.11 g/mol
Exact Mass307.99
IUPAC Name1-bromo-1-[3-(difluoromethoxy)-2-methoxyphenyl]propan-2-one
SMILESCOc1c(OC(F)F)cccc1C(Br)C(C)=O
InChIInChI=1S/C11H11BrF2O3/c1-6(15)9(12)7-4-3-5-8(10(7)16-2)17-11(13)14/h3-5,9,11H,1-2H3
InChIKeyZFIHEHLQDRSBDE-UHFFFAOYSA-N
XLogP3.32
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 ≤ 53.32
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-1-[2-(difluoromethoxy)-3-hydroxyphenyl]propan-2-one
CID 131597712
1-bromo-1-[2-(difluoromethoxy)-6-methylsulfanylphenyl]propan-2-one
CID 134615686
3-(difluoromethoxy)-2-methoxybenzoate
CID 170682141
1-[2-bromo-3-(difluoromethoxy)phenyl]-1-chloropropan-2-one
CID 131314451
1-[4-amino-2-(difluoromethoxy)phenyl]-1-bromopropan-2-one
CID 131290072
1-bromo-1-[3-ethoxy-2-(trifluoromethoxy)phenyl]propan-2-one
CID 134615885
1-bromo-1-(4-fluoro-2-methoxyphenyl)propan-2-one
CID 130773650
1-bromo-1-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]propan-2-one
CID 134615669
1,5-bis(difluoromethoxy)naphthalene
CID 166641341
1-bromo-1-(2-hydroxy-6-methoxyphenyl)propan-2-one
CID 131010068
1-bromo-1-[3-(difluoromethyl)-2-sulfanylphenyl]propan-2-one
CID 134615851
1-bromo-1-[2-(difluoromethoxy)-4-nitrophenyl]propan-2-one
CID 134615676

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-[3-(difluoromethoxy)-2-methoxyphenyl]propan-2-one?
The IUPAC name of 1-bromo-1-[3-(difluoromethoxy)-2-methoxyphenyl]propan-2-one (CID 134615829) is 1-bromo-1-[3-(difluoromethoxy)-2-methoxyphenyl]propan-2-one.
What is the SMILES notation for 1-bromo-1-[3-(difluoromethoxy)-2-methoxyphenyl]propan-2-one?
The canonical SMILES for 1-bromo-1-[3-(difluoromethoxy)-2-methoxyphenyl]propan-2-one is COc1c(OC(F)F)cccc1C(Br)C(C)=O.
What is the InChIKey of 1-bromo-1-[3-(difluoromethoxy)-2-methoxyphenyl]propan-2-one?
The InChIKey is ZFIHEHLQDRSBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF2O3/c1-6(15)9(12)7-4-3-5-8(10(7)16-2)17-11(13)14/h3-5,9,11H,1-2H3.
What are the key properties of 1-bromo-1-[3-(difluoromethoxy)-2-methoxyphenyl]propan-2-one?
1-bromo-1-[3-(difluoromethoxy)-2-methoxyphenyl]propan-2-one has a molecular weight of 309.11 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-[3-(difluoromethoxy)-2-methoxyphenyl]propan-2-one is sourced from PubChem (CID 134615829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).