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

C11H9BrF4O2 — CID 134618580

IUPAC2-bromo-1-[2-(difluoromethoxy)-3-(difluoromethyl)phenyl]propan-1-one
SMILESCC(Br)C(=O)c1cccc(C(F)F)c1OC(F)F
InChIInChI=1S/C11H9BrF4O2/c1-5(12)8(17)6-3-2-4-7(10(13)14)9(6)18-11(15)16/h2-5,10-11H,1H3
InChIKeyUCQCAIXFKXDNCU-UHFFFAOYSA-N
MW329.09 g/mol
LogP4.19
Rot. Bonds5

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

2-bromo-1-[2-(difluoromethoxy)-3-(difluoromethyl)phenyl]propan-1-one (PubChem CID 134618580) has the molecular formula C11H9BrF4O2 and a molecular weight of 329.09 g/mol. Its IUPAC name is 2-bromo-1-[2-(difluoromethoxy)-3-(difluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name2-bromo-1-[2-(difluoromethoxy)-3-(difluoromethyl)phenyl]propan-1-one
PubChem CID134618580
Molecular FormulaC11H9BrF4O2
Molecular Weight329.09 g/mol
Exact Mass327.97
IUPAC Name2-bromo-1-[2-(difluoromethoxy)-3-(difluoromethyl)phenyl]propan-1-one
SMILESCC(Br)C(=O)c1cccc(C(F)F)c1OC(F)F
InChIInChI=1S/C11H9BrF4O2/c1-5(12)8(17)6-3-2-4-7(10(13)14)9(6)18-11(15)16/h2-5,10-11H,1H3
InChIKeyUCQCAIXFKXDNCU-UHFFFAOYSA-N
XLogP4.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.09
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-[3-chloro-2-(difluoromethoxy)phenyl]propan-1-one
CID 134619168
2-(2-bromopropanoyl)-6-(difluoromethyl)benzaldehyde
CID 170838184
1-[3-bromo-2-(difluoromethoxy)phenyl]-2-chloropropan-1-one
CID 134625182
2-(2-bromopropanoyl)-6-(difluoromethoxy)benzonitrile
CID 170838169
1-[3-bromo-2-(difluoromethoxy)phenyl]ethanone
CID 171027893
2-bromo-1-[2-(difluoromethoxy)-5-fluorophenyl]propan-1-one
CID 134619294
2-bromo-1-[2-(difluoromethyl)-6-iodophenyl]propan-1-one
CID 134619113
2-bromo-1-(3-bromo-2-ethoxyphenyl)propan-1-one
CID 134618841
2-bromo-1-[2-ethoxy-3-(trifluoromethoxy)phenyl]propan-1-one
CID 134618682
2-[3-(2-bromopropanoyl)-2-methoxyphenyl]-2-hydroxyacetic acid
CID 134657636
1-bromo-1-[2-(difluoromethoxy)-3-hydroxyphenyl]propan-2-one
CID 131597712
2-bromo-1-(2-ethoxy-3-ethylphenyl)propan-1-one
CID 134618685

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[2-(difluoromethoxy)-3-(difluoromethyl)phenyl]propan-1-one?
The IUPAC name of 2-bromo-1-[2-(difluoromethoxy)-3-(difluoromethyl)phenyl]propan-1-one (CID 134618580) is 2-bromo-1-[2-(difluoromethoxy)-3-(difluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 2-bromo-1-[2-(difluoromethoxy)-3-(difluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 2-bromo-1-[2-(difluoromethoxy)-3-(difluoromethyl)phenyl]propan-1-one is CC(Br)C(=O)c1cccc(C(F)F)c1OC(F)F.
What is the InChIKey of 2-bromo-1-[2-(difluoromethoxy)-3-(difluoromethyl)phenyl]propan-1-one?
The InChIKey is UCQCAIXFKXDNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF4O2/c1-5(12)8(17)6-3-2-4-7(10(13)14)9(6)18-11(15)16/h2-5,10-11H,1H3.
What are the key properties of 2-bromo-1-[2-(difluoromethoxy)-3-(difluoromethyl)phenyl]propan-1-one?
2-bromo-1-[2-(difluoromethoxy)-3-(difluoromethyl)phenyl]propan-1-one has a molecular weight of 329.09 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[2-(difluoromethoxy)-3-(difluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 134618580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).