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

C11H11BrF2O2 — CID 134616858

IUPAC1-bromo-3-[5-(difluoromethyl)-2-methoxyphenyl]propan-2-one
SMILESCOc1ccc(C(F)F)cc1CC(=O)CBr
InChIInChI=1S/C11H11BrF2O2/c1-16-10-3-2-7(11(13)14)4-8(10)5-9(15)6-12/h2-4,11H,5-6H2,1H3
InChIKeyOEHDUBZQOFJMOT-UHFFFAOYSA-N
MW293.11 g/mol
LogP3.14
Rot. Bonds5

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

1-bromo-3-[5-(difluoromethyl)-2-methoxyphenyl]propan-2-one (PubChem CID 134616858) has the molecular formula C11H11BrF2O2 and a molecular weight of 293.11 g/mol. Its IUPAC name is 1-bromo-3-[5-(difluoromethyl)-2-methoxyphenyl]propan-2-one.

Molecular Properties

Compound Name1-bromo-3-[5-(difluoromethyl)-2-methoxyphenyl]propan-2-one
PubChem CID134616858
Molecular FormulaC11H11BrF2O2
Molecular Weight293.11 g/mol
Exact Mass291.99
IUPAC Name1-bromo-3-[5-(difluoromethyl)-2-methoxyphenyl]propan-2-one
SMILESCOc1ccc(C(F)F)cc1CC(=O)CBr
InChIInChI=1S/C11H11BrF2O2/c1-16-10-3-2-7(11(13)14)4-8(10)5-9(15)6-12/h2-4,11H,5-6H2,1H3
InChIKeyOEHDUBZQOFJMOT-UHFFFAOYSA-N
XLogP3.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.11
LogP ≤ 53.14
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

1-[5-(difluoromethyl)-2-methoxyphenyl]propan-2-one
CID 84680200
4-(difluoromethyl)-2-ethyl-1-methoxybenzene
CID 176934725
1-bromo-3-[4-(difluoromethyl)-2-ethoxyphenyl]propan-2-one
CID 134616696
1-bromo-3-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]propan-2-one
CID 134616694
1-bromo-3-[2-(chloromethyl)-4-(difluoromethyl)phenyl]propan-2-one
CID 131584651
1-bromo-3-[2-(difluoromethoxy)-5-methoxyphenyl]propan-2-one
CID 134616094
4-(difluoromethyl)-1-methoxy-2-propylbenzene
CID 165125714
ethyl 2-(3-bromo-2-oxopropyl)-5-(difluoromethyl)benzoate
CID 134644452
2-bromo-1-[5-(difluoromethyl)-2-methoxyphenyl]propan-1-one
CID 134619123
1-bromo-3-[3-(difluoromethyl)-5-methoxyphenyl]propan-2-one
CID 134616465
3-[5-(difluoromethyl)-2-methoxyphenyl]propan-1-amine
CID 84681019
1-bromo-3-[5-fluoro-2-(trifluoromethoxy)phenyl]propan-2-one
CID 134616902

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[5-(difluoromethyl)-2-methoxyphenyl]propan-2-one?
The IUPAC name of 1-bromo-3-[5-(difluoromethyl)-2-methoxyphenyl]propan-2-one (CID 134616858) is 1-bromo-3-[5-(difluoromethyl)-2-methoxyphenyl]propan-2-one.
What is the SMILES notation for 1-bromo-3-[5-(difluoromethyl)-2-methoxyphenyl]propan-2-one?
The canonical SMILES for 1-bromo-3-[5-(difluoromethyl)-2-methoxyphenyl]propan-2-one is COc1ccc(C(F)F)cc1CC(=O)CBr.
What is the InChIKey of 1-bromo-3-[5-(difluoromethyl)-2-methoxyphenyl]propan-2-one?
The InChIKey is OEHDUBZQOFJMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF2O2/c1-16-10-3-2-7(11(13)14)4-8(10)5-9(15)6-12/h2-4,11H,5-6H2,1H3.
What are the key properties of 1-bromo-3-[5-(difluoromethyl)-2-methoxyphenyl]propan-2-one?
1-bromo-3-[5-(difluoromethyl)-2-methoxyphenyl]propan-2-one has a molecular weight of 293.11 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[5-(difluoromethyl)-2-methoxyphenyl]propan-2-one is sourced from PubChem (CID 134616858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).