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

C11H11BrF2O2 — CID 134619123

IUPAC2-bromo-1-[5-(difluoromethyl)-2-methoxyphenyl]propan-1-one
SMILESCOc1ccc(C(F)F)cc1C(=O)C(C)Br
InChIInChI=1S/C11H11BrF2O2/c1-6(12)10(15)8-5-7(11(13)14)3-4-9(8)16-2/h3-6,11H,1-2H3
InChIKeyWEAOFMZYJKCUHT-UHFFFAOYSA-N
MW293.11 g/mol
LogP3.60
Rot. Bonds4

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

2-bromo-1-[5-(difluoromethyl)-2-methoxyphenyl]propan-1-one (PubChem CID 134619123) has the molecular formula C11H11BrF2O2 and a molecular weight of 293.11 g/mol. Its IUPAC name is 2-bromo-1-[5-(difluoromethyl)-2-methoxyphenyl]propan-1-one.

Molecular Properties

Compound Name2-bromo-1-[5-(difluoromethyl)-2-methoxyphenyl]propan-1-one
PubChem CID134619123
Molecular FormulaC11H11BrF2O2
Molecular Weight293.11 g/mol
Exact Mass291.99
IUPAC Name2-bromo-1-[5-(difluoromethyl)-2-methoxyphenyl]propan-1-one
SMILESCOc1ccc(C(F)F)cc1C(=O)C(C)Br
InChIInChI=1S/C11H11BrF2O2/c1-6(12)10(15)8-5-7(11(13)14)3-4-9(8)16-2/h3-6,11H,1-2H3
InChIKeyWEAOFMZYJKCUHT-UHFFFAOYSA-N
XLogP3.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.11
LogP ≤ 53.60
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

(2S)-2-bromo-1-(2-methoxyphenyl)propan-1-one
CID 94723757
(2R)-2-bromo-1-(2-methoxyphenyl)propan-1-one
CID 94723758
2-bromo-1-[5-(difluoromethyl)-2-(trifluoromethyl)phenyl]propan-1-one
CID 134619291
2-[2-(2-bromopropanoyl)-4-(difluoromethyl)phenyl]acetic acid
CID 170837927
1-[5-(difluoromethyl)-2-methoxyphenyl]-2-(methylamino)ethanone
CID 117330012
1-[5-(1-fluoroethyl)-2-methoxyphenyl]ethanone
CID 84666890
[5-(difluoromethyl)-2-methoxyphenyl]-pyridin-4-ylmethanone
CID 134627644
2-[4-(difluoromethyl)-2-methoxyphenyl]-2-oxoacetic acid
CID 117331891
2-bromo-1-[4-(difluoromethyl)-2-methylsulfanylphenyl]propan-1-one
CID 134618935
2-bromo-1-(2-methoxy-4,5-dimethylphenyl)propan-1-one
CID 12937025
2-bromo-1-[4-(difluoromethoxy)-2-methoxyphenyl]propan-1-one
CID 134619118
2-bromo-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-one
CID 62866207

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[5-(difluoromethyl)-2-methoxyphenyl]propan-1-one?
The IUPAC name of 2-bromo-1-[5-(difluoromethyl)-2-methoxyphenyl]propan-1-one (CID 134619123) is 2-bromo-1-[5-(difluoromethyl)-2-methoxyphenyl]propan-1-one.
What is the SMILES notation for 2-bromo-1-[5-(difluoromethyl)-2-methoxyphenyl]propan-1-one?
The canonical SMILES for 2-bromo-1-[5-(difluoromethyl)-2-methoxyphenyl]propan-1-one is COc1ccc(C(F)F)cc1C(=O)C(C)Br.
What is the InChIKey of 2-bromo-1-[5-(difluoromethyl)-2-methoxyphenyl]propan-1-one?
The InChIKey is WEAOFMZYJKCUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF2O2/c1-6(12)10(15)8-5-7(11(13)14)3-4-9(8)16-2/h3-6,11H,1-2H3.
What are the key properties of 2-bromo-1-[5-(difluoromethyl)-2-methoxyphenyl]propan-1-one?
2-bromo-1-[5-(difluoromethyl)-2-methoxyphenyl]propan-1-one has a molecular weight of 293.11 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[5-(difluoromethyl)-2-methoxyphenyl]propan-1-one is sourced from PubChem (CID 134619123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).