2-bromo-1-(2,3,5-trifluoro-6-methoxyphenyl)ethanone

C9H6BrF3O2 — CID 131380731

IUPAC2-bromo-1-(2,3,5-trifluoro-6-methoxyphenyl)ethanone
SMILESCOc1c(F)cc(F)c(F)c1C(=O)CBr
InChIInChI=1S/C9H6BrF3O2/c1-15-9-5(12)2-4(11)8(13)7(9)6(14)3-10/h2H,3H2,1H3
InChIKeyACZOWBAFDQOVQZ-UHFFFAOYSA-N
MW283.04 g/mol
LogP2.69
Rot. Bonds3

About 2-bromo-1-(2,3,5-trifluoro-6-methoxyphenyl)ethanone

2-bromo-1-(2,3,5-trifluoro-6-methoxyphenyl)ethanone (PubChem CID 131380731) has the molecular formula C9H6BrF3O2 and a molecular weight of 283.04 g/mol. Its IUPAC name is 2-bromo-1-(2,3,5-trifluoro-6-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(2,3,5-trifluoro-6-methoxyphenyl)ethanone
PubChem CID131380731
Molecular FormulaC9H6BrF3O2
Molecular Weight283.04 g/mol
Exact Mass281.95
IUPAC Name2-bromo-1-(2,3,5-trifluoro-6-methoxyphenyl)ethanone
SMILESCOc1c(F)cc(F)c(F)c1C(=O)CBr
InChIInChI=1S/C9H6BrF3O2/c1-15-9-5(12)2-4(11)8(13)7(9)6(14)3-10/h2H,3H2,1H3
InChIKeyACZOWBAFDQOVQZ-UHFFFAOYSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.04
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-bromo-1-(2,6-difluoro-3,5-dimethoxyphenyl)ethanone
CID 151539993
ethyl 2-oxo-2-(2,3,5-trifluoro-6-methoxyphenyl)acetate
CID 117409582
2-bromo-1-(2-chloro-6-fluoro-4-methoxyphenyl)ethanone
CID 86690850
2-bromo-1-(3-chloro-2-fluoro-6-methoxyphenyl)ethanone
CID 171007152
2-bromo-1-(2-chloro-4-fluoro-6-methoxyphenyl)ethanone
CID 86690853
2-bromo-1-(5-fluoro-3-iodo-2-methoxyphenyl)ethanone
CID 171022554
2-bromo-1-(2-chloro-6-fluoro-3-methoxyphenyl)ethanone
CID 171007000
1-(3,5-difluoro-4-methoxyphenyl)propan-1-one
CID 2737020
2-bromo-1-(2,3-difluoro-5-methylphenyl)ethanone
CID 118838056
2-bromo-1-(3-bromo-2,6-dimethoxyphenyl)ethanone
CID 102137910
2-bromo-1-(2,6-difluoro-4-iodophenyl)ethanone
CID 131349738
2-amino-1-(2-fluoro-3,5,6-trimethoxyphenyl)ethanone
CID 117359258

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2,3,5-trifluoro-6-methoxyphenyl)ethanone?
The IUPAC name of 2-bromo-1-(2,3,5-trifluoro-6-methoxyphenyl)ethanone (CID 131380731) is 2-bromo-1-(2,3,5-trifluoro-6-methoxyphenyl)ethanone.
What is the SMILES notation for 2-bromo-1-(2,3,5-trifluoro-6-methoxyphenyl)ethanone?
The canonical SMILES for 2-bromo-1-(2,3,5-trifluoro-6-methoxyphenyl)ethanone is COc1c(F)cc(F)c(F)c1C(=O)CBr.
What is the InChIKey of 2-bromo-1-(2,3,5-trifluoro-6-methoxyphenyl)ethanone?
The InChIKey is ACZOWBAFDQOVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3O2/c1-15-9-5(12)2-4(11)8(13)7(9)6(14)3-10/h2H,3H2,1H3.
What are the key properties of 2-bromo-1-(2,3,5-trifluoro-6-methoxyphenyl)ethanone?
2-bromo-1-(2,3,5-trifluoro-6-methoxyphenyl)ethanone has a molecular weight of 283.04 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2,3,5-trifluoro-6-methoxyphenyl)ethanone is sourced from PubChem (CID 131380731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).