3-(4-bromo-3,5-dimethylphenoxy)-1-(3-fluoro-3-methylazetidin-1-yl)propan-1-one

C15H19BrFNO2 — CID 123166469

IUPAC3-(4-bromo-3,5-dimethylphenoxy)-1-(3-fluoro-3-methylazetidin-1-yl)propan-1-one
SMILESCc1cc(OCCC(=O)N2CC(C)(F)C2)cc(C)c1Br
InChIInChI=1S/C15H19BrFNO2/c1-10-6-12(7-11(2)14(10)16)20-5-4-13(19)18-8-15(3,17)9-18/h6-7H,4-5,8-9H2,1-3H3
InChIKeyOAFVDXRRKGPQFX-UHFFFAOYSA-N
MW344.22 g/mol
LogP3.41
Rot. Bonds4

About 3-(4-bromo-3,5-dimethylphenoxy)-1-(3-fluoro-3-methylazetidin-1-yl)propan-1-one

3-(4-bromo-3,5-dimethylphenoxy)-1-(3-fluoro-3-methylazetidin-1-yl)propan-1-one (PubChem CID 123166469) has the molecular formula C15H19BrFNO2 and a molecular weight of 344.22 g/mol. Its IUPAC name is 3-(4-bromo-3,5-dimethylphenoxy)-1-(3-fluoro-3-methylazetidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-bromo-3,5-dimethylphenoxy)-1-(3-fluoro-3-methylazetidin-1-yl)propan-1-one
PubChem CID123166469
Molecular FormulaC15H19BrFNO2
Molecular Weight344.22 g/mol
Exact Mass343.06
IUPAC Name3-(4-bromo-3,5-dimethylphenoxy)-1-(3-fluoro-3-methylazetidin-1-yl)propan-1-one
SMILESCc1cc(OCCC(=O)N2CC(C)(F)C2)cc(C)c1Br
InChIInChI=1S/C15H19BrFNO2/c1-10-6-12(7-11(2)14(10)16)20-5-4-13(19)18-8-15(3,17)9-18/h6-7H,4-5,8-9H2,1-3H3
InChIKeyOAFVDXRRKGPQFX-UHFFFAOYSA-N
XLogP3.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-bromo-3,5-dimethylphenoxy)propanoic acid;ethane
CID 144562870
3-(4-bromo-3,5-dimethylphenoxy)propanamide
CID 107723524
hydrazinyl 3-(4-bromo-3,5-dimethylphenoxy)propanoate
CID 107726871
3-(4-bromo-3,5-dimethylphenoxy)-N-cyclopropylpropanamide
CID 107723835
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(3,5-dimethylphenoxy)propan-1-one;hydrochloride
CID 120815097
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(3,5-dimethylphenoxy)propan-1-one;hydrochloride
CID 120804866
(3S)-1-[3-(3,4-dimethylphenoxy)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124696669
3-(3-bromophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one
CID 103745654
2-(4-bromo-3,5-dimethylphenoxy)-1-(4-methylpiperazin-4-ium-1-yl)ethanone
CID 6939194
3-(4-bromo-3,5-dimethylphenoxy)-N-methoxy-N-methylpropanamide;3-(4-bromo-3,5-dimethylphenoxy)propanoic acid
CID 158348793
ethyl 4-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]piperazine-1-carboxylate
CID 1080836
1-(4-hydroxy-4-methylpiperidin-1-yl)-3-(4-methylphenoxy)propan-1-one
CID 80707475

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3,5-dimethylphenoxy)-1-(3-fluoro-3-methylazetidin-1-yl)propan-1-one?
The IUPAC name of 3-(4-bromo-3,5-dimethylphenoxy)-1-(3-fluoro-3-methylazetidin-1-yl)propan-1-one (CID 123166469) is 3-(4-bromo-3,5-dimethylphenoxy)-1-(3-fluoro-3-methylazetidin-1-yl)propan-1-one.
What is the SMILES notation for 3-(4-bromo-3,5-dimethylphenoxy)-1-(3-fluoro-3-methylazetidin-1-yl)propan-1-one?
The canonical SMILES for 3-(4-bromo-3,5-dimethylphenoxy)-1-(3-fluoro-3-methylazetidin-1-yl)propan-1-one is Cc1cc(OCCC(=O)N2CC(C)(F)C2)cc(C)c1Br.
What is the InChIKey of 3-(4-bromo-3,5-dimethylphenoxy)-1-(3-fluoro-3-methylazetidin-1-yl)propan-1-one?
The InChIKey is OAFVDXRRKGPQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrFNO2/c1-10-6-12(7-11(2)14(10)16)20-5-4-13(19)18-8-15(3,17)9-18/h6-7H,4-5,8-9H2,1-3H3.
What are the key properties of 3-(4-bromo-3,5-dimethylphenoxy)-1-(3-fluoro-3-methylazetidin-1-yl)propan-1-one?
3-(4-bromo-3,5-dimethylphenoxy)-1-(3-fluoro-3-methylazetidin-1-yl)propan-1-one has a molecular weight of 344.22 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3,5-dimethylphenoxy)-1-(3-fluoro-3-methylazetidin-1-yl)propan-1-one is sourced from PubChem (CID 123166469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).