2-bromo-1-(2,5-dimethoxyphenyl)-2,2-difluoroethanone

C10H9BrF2O3 — CID 146006289

IUPAC2-bromo-1-(2,5-dimethoxyphenyl)-2,2-difluoroethanone
SMILESCOc1ccc(OC)c(C(=O)C(F)(F)Br)c1
InChIInChI=1S/C10H9BrF2O3/c1-15-6-3-4-8(16-2)7(5-6)9(14)10(11,12)13/h3-5H,1-2H3
InChIKeyVHKJQBOVYYLLHB-UHFFFAOYSA-N
MW295.08 g/mol
LogP2.87
Rot. Bonds4

About 2-bromo-1-(2,5-dimethoxyphenyl)-2,2-difluoroethanone

2-bromo-1-(2,5-dimethoxyphenyl)-2,2-difluoroethanone (PubChem CID 146006289) has the molecular formula C10H9BrF2O3 and a molecular weight of 295.08 g/mol. Its IUPAC name is 2-bromo-1-(2,5-dimethoxyphenyl)-2,2-difluoroethanone.

Molecular Properties

Compound Name2-bromo-1-(2,5-dimethoxyphenyl)-2,2-difluoroethanone
PubChem CID146006289
Molecular FormulaC10H9BrF2O3
Molecular Weight295.08 g/mol
Exact Mass293.97
IUPAC Name2-bromo-1-(2,5-dimethoxyphenyl)-2,2-difluoroethanone
SMILESCOc1ccc(OC)c(C(=O)C(F)(F)Br)c1
InChIInChI=1S/C10H9BrF2O3/c1-15-6-3-4-8(16-2)7(5-6)9(14)10(11,12)13/h3-5H,1-2H3
InChIKeyVHKJQBOVYYLLHB-UHFFFAOYSA-N
XLogP2.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.08
LogP ≤ 52.87
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

2-bromo-2,2-difluoro-1-(5-fluoro-2-methoxyphenyl)ethanone
CID 131390571
2-bromo-1-(2-chloro-5-methoxyphenyl)-2,2-difluoroethanone
CID 130136738
2-bromo-2,2-difluoro-1-[2-methoxy-5-(trifluoromethyl)phenyl]ethanone
CID 146009299
(2,5-dimethoxybenzoyl) 2,5-dimethoxybenzoate
CID 122207257
2-amino-1-(2,5-dimethoxyphenyl)-2-methylbutan-1-one
CID 116590395
2-(diethylamino)-1-(2,5-dimethoxyphenyl)-2-methylpropan-1-one
CID 79053848
1-(2,5-dimethoxyphenyl)-2,2-dimethoxyethanone
CID 79492414
2,2-dichloro-1-(2,5-dimethoxyphenyl)ethanone
CID 82626892
2,5-dimethoxy-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 8621705
1-(2,5-dimethoxyphenyl)-3-methylbut-2-en-1-one
CID 14222811
3-amino-1-(2,5-dimethoxyphenyl)propan-1-one
CID 10149089
5-methoxy-2-(3,3,3-trifluoro-2-hydroxypropoxy)benzoic acid
CID 63899578

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2,5-dimethoxyphenyl)-2,2-difluoroethanone?
The IUPAC name of 2-bromo-1-(2,5-dimethoxyphenyl)-2,2-difluoroethanone (CID 146006289) is 2-bromo-1-(2,5-dimethoxyphenyl)-2,2-difluoroethanone.
What is the SMILES notation for 2-bromo-1-(2,5-dimethoxyphenyl)-2,2-difluoroethanone?
The canonical SMILES for 2-bromo-1-(2,5-dimethoxyphenyl)-2,2-difluoroethanone is COc1ccc(OC)c(C(=O)C(F)(F)Br)c1.
What is the InChIKey of 2-bromo-1-(2,5-dimethoxyphenyl)-2,2-difluoroethanone?
The InChIKey is VHKJQBOVYYLLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF2O3/c1-15-6-3-4-8(16-2)7(5-6)9(14)10(11,12)13/h3-5H,1-2H3.
What are the key properties of 2-bromo-1-(2,5-dimethoxyphenyl)-2,2-difluoroethanone?
2-bromo-1-(2,5-dimethoxyphenyl)-2,2-difluoroethanone has a molecular weight of 295.08 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2,5-dimethoxyphenyl)-2,2-difluoroethanone is sourced from PubChem (CID 146006289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).