2-(2-bromo-3-fluorophenyl)-1-(3,5-dimethoxyphenyl)ethanone

C16H14BrFO3 — CID 115790040

IUPAC2-(2-bromo-3-fluorophenyl)-1-(3,5-dimethoxyphenyl)ethanone
SMILESCOc1cc(OC)cc(C(=O)Cc2cccc(F)c2Br)c1
InChIInChI=1S/C16H14BrFO3/c1-20-12-6-11(7-13(9-12)21-2)15(19)8-10-4-3-5-14(18)16(10)17/h3-7,9H,8H2,1-2H3
InChIKeyYNUPCJZSWZAGKZ-UHFFFAOYSA-N
MW353.19 g/mol
LogP4.03
Rot. Bonds5

About 2-(2-bromo-3-fluorophenyl)-1-(3,5-dimethoxyphenyl)ethanone

2-(2-bromo-3-fluorophenyl)-1-(3,5-dimethoxyphenyl)ethanone (PubChem CID 115790040) has the molecular formula C16H14BrFO3 and a molecular weight of 353.19 g/mol. Its IUPAC name is 2-(2-bromo-3-fluorophenyl)-1-(3,5-dimethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-(2-bromo-3-fluorophenyl)-1-(3,5-dimethoxyphenyl)ethanone
PubChem CID115790040
Molecular FormulaC16H14BrFO3
Molecular Weight353.19 g/mol
Exact Mass352.01
IUPAC Name2-(2-bromo-3-fluorophenyl)-1-(3,5-dimethoxyphenyl)ethanone
SMILESCOc1cc(OC)cc(C(=O)Cc2cccc(F)c2Br)c1
InChIInChI=1S/C16H14BrFO3/c1-20-12-6-11(7-13(9-12)21-2)15(19)8-10-4-3-5-14(18)16(10)17/h3-7,9H,8H2,1-2H3
InChIKeyYNUPCJZSWZAGKZ-UHFFFAOYSA-N
XLogP4.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.19
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-bromo-3-fluorophenyl)-1-[3-(dimethylamino)phenyl]ethanone
CID 105121347
2-(2-bromo-3-fluorophenyl)-1-(3-chloro-4-methylphenyl)ethanone
CID 115790146
2-[2-(3,5-dimethoxyphenyl)-2-oxoethyl]benzoic acid
CID 10756617
2-(2-bromo-3-fluorophenyl)-1-(2,4,6-trimethylphenyl)ethanone
CID 115790101
(2-fluorophenyl)methyl 3,5-dimethoxybenzoate
CID 23993945
2-(2-bromo-3-fluorophenyl)-1-(5-bromo-2-fluorophenyl)ethanone
CID 114894273
1-(3,5-dimethoxyphenyl)-2-(4-methoxyphenyl)ethanone
CID 641829
2-(2-bromo-3-fluorophenyl)-1-(4-tert-butylthiadiazol-5-yl)ethanone
CID 105121285
1-(4-bromophenyl)-2-(2-fluoro-4-methoxyphenyl)ethanone
CID 159564102
2-(2-bromo-3-fluorophenyl)-1-(4-methyl-1,3-thiazol-5-yl)ethanone
CID 105121373
1-(3,5-dimethoxyphenyl)-3-phenylpropane-1,3-dione
CID 91159329
2-(2-fluoro-3-methoxyphenyl)-1-(4-methoxyphenyl)ethanone
CID 104793354

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-3-fluorophenyl)-1-(3,5-dimethoxyphenyl)ethanone?
The IUPAC name of 2-(2-bromo-3-fluorophenyl)-1-(3,5-dimethoxyphenyl)ethanone (CID 115790040) is 2-(2-bromo-3-fluorophenyl)-1-(3,5-dimethoxyphenyl)ethanone.
What is the SMILES notation for 2-(2-bromo-3-fluorophenyl)-1-(3,5-dimethoxyphenyl)ethanone?
The canonical SMILES for 2-(2-bromo-3-fluorophenyl)-1-(3,5-dimethoxyphenyl)ethanone is COc1cc(OC)cc(C(=O)Cc2cccc(F)c2Br)c1.
What is the InChIKey of 2-(2-bromo-3-fluorophenyl)-1-(3,5-dimethoxyphenyl)ethanone?
The InChIKey is YNUPCJZSWZAGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFO3/c1-20-12-6-11(7-13(9-12)21-2)15(19)8-10-4-3-5-14(18)16(10)17/h3-7,9H,8H2,1-2H3.
What are the key properties of 2-(2-bromo-3-fluorophenyl)-1-(3,5-dimethoxyphenyl)ethanone?
2-(2-bromo-3-fluorophenyl)-1-(3,5-dimethoxyphenyl)ethanone has a molecular weight of 353.19 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-3-fluorophenyl)-1-(3,5-dimethoxyphenyl)ethanone is sourced from PubChem (CID 115790040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).