1-[3-[(5-bromo-2-fluorophenoxy)methyl]-4-methoxyphenyl]ethanone

C16H14BrFO3 — CID 115918445

IUPAC1-[3-[(5-bromo-2-fluorophenoxy)methyl]-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1COc1cc(Br)ccc1F
InChIInChI=1S/C16H14BrFO3/c1-10(19)11-3-6-15(20-2)12(7-11)9-21-16-8-13(17)4-5-14(16)18/h3-8H,9H2,1-2H3
InChIKeyHXVDVCGHQKOGOD-UHFFFAOYSA-N
MW353.19 g/mol
LogP4.38
Rot. Bonds5

About 1-[3-[(5-bromo-2-fluorophenoxy)methyl]-4-methoxyphenyl]ethanone

1-[3-[(5-bromo-2-fluorophenoxy)methyl]-4-methoxyphenyl]ethanone (PubChem CID 115918445) has the molecular formula C16H14BrFO3 and a molecular weight of 353.19 g/mol. Its IUPAC name is 1-[3-[(5-bromo-2-fluorophenoxy)methyl]-4-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(5-bromo-2-fluorophenoxy)methyl]-4-methoxyphenyl]ethanone
PubChem CID115918445
Molecular FormulaC16H14BrFO3
Molecular Weight353.19 g/mol
Exact Mass352.01
IUPAC Name1-[3-[(5-bromo-2-fluorophenoxy)methyl]-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1COc1cc(Br)ccc1F
InChIInChI=1S/C16H14BrFO3/c1-10(19)11-3-6-15(20-2)12(7-11)9-21-16-8-13(17)4-5-14(16)18/h3-8H,9H2,1-2H3
InChIKeyHXVDVCGHQKOGOD-UHFFFAOYSA-N
XLogP4.38
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 ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(5-bromo-2-fluorophenyl)methoxy]-3-methoxyphenyl]ethanone
CID 28530286
2-[(5-bromo-2-methoxyphenyl)methoxy]-1,4-difluorobenzene
CID 63458235
1-[4-bromo-2-[(5-bromo-2-methoxyphenyl)methoxy]phenyl]ethanone
CID 102948039
2-[(5-bromo-2-fluorophenoxy)methyl]-1-methoxy-4-nitrobenzene
CID 114672725
1-[3-[(5-bromo-2-methoxyphenyl)methoxy]phenyl]ethanone
CID 55399315
1-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]ethanone
CID 60627011
1-[3-[(2-fluoro-4-nitrophenoxy)methyl]-4-methoxyphenyl]ethanone
CID 46484681
4-[(4-bromo-2-fluorophenyl)methoxy]-3-methoxybenzoic acid
CID 11617344
3-[(3-bromo-4-fluorophenoxy)methyl]-4-methoxybenzoic acid
CID 83232551
1-[4-bromo-2-[(5-bromo-2-fluorophenyl)methoxy]phenyl]ethanone
CID 102948055
1-[3-[(3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]ethanone
CID 43414176
1-[3-[(2-chloro-5-methylphenoxy)methyl]-4-methoxyphenyl]ethanone
CID 60627244

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5-bromo-2-fluorophenoxy)methyl]-4-methoxyphenyl]ethanone?
The IUPAC name of 1-[3-[(5-bromo-2-fluorophenoxy)methyl]-4-methoxyphenyl]ethanone (CID 115918445) is 1-[3-[(5-bromo-2-fluorophenoxy)methyl]-4-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-[(5-bromo-2-fluorophenoxy)methyl]-4-methoxyphenyl]ethanone?
The canonical SMILES for 1-[3-[(5-bromo-2-fluorophenoxy)methyl]-4-methoxyphenyl]ethanone is COc1ccc(C(C)=O)cc1COc1cc(Br)ccc1F.
What is the InChIKey of 1-[3-[(5-bromo-2-fluorophenoxy)methyl]-4-methoxyphenyl]ethanone?
The InChIKey is HXVDVCGHQKOGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFO3/c1-10(19)11-3-6-15(20-2)12(7-11)9-21-16-8-13(17)4-5-14(16)18/h3-8H,9H2,1-2H3.
What are the key properties of 1-[3-[(5-bromo-2-fluorophenoxy)methyl]-4-methoxyphenyl]ethanone?
1-[3-[(5-bromo-2-fluorophenoxy)methyl]-4-methoxyphenyl]ethanone has a molecular weight of 353.19 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5-bromo-2-fluorophenoxy)methyl]-4-methoxyphenyl]ethanone is sourced from PubChem (CID 115918445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).