1-(4-bromo-3,5-dimethylphenoxy)-3-(4-fluorophenyl)propan-2-one

C17H16BrFO2 — CID 107725192

IUPAC1-(4-bromo-3,5-dimethylphenoxy)-3-(4-fluorophenyl)propan-2-one
SMILESCc1cc(OCC(=O)Cc2ccc(F)cc2)cc(C)c1Br
InChIInChI=1S/C17H16BrFO2/c1-11-7-16(8-12(2)17(11)18)21-10-15(20)9-13-3-5-14(19)6-4-13/h3-8H,9-10H2,1-2H3
InChIKeyLFJZDZABNLODEV-UHFFFAOYSA-N
MW351.22 g/mol
LogP4.40
Rot. Bonds5

About 1-(4-bromo-3,5-dimethylphenoxy)-3-(4-fluorophenyl)propan-2-one

1-(4-bromo-3,5-dimethylphenoxy)-3-(4-fluorophenyl)propan-2-one (PubChem CID 107725192) has the molecular formula C17H16BrFO2 and a molecular weight of 351.22 g/mol. Its IUPAC name is 1-(4-bromo-3,5-dimethylphenoxy)-3-(4-fluorophenyl)propan-2-one.

Molecular Properties

Compound Name1-(4-bromo-3,5-dimethylphenoxy)-3-(4-fluorophenyl)propan-2-one
PubChem CID107725192
Molecular FormulaC17H16BrFO2
Molecular Weight351.22 g/mol
Exact Mass350.03
IUPAC Name1-(4-bromo-3,5-dimethylphenoxy)-3-(4-fluorophenyl)propan-2-one
SMILESCc1cc(OCC(=O)Cc2ccc(F)cc2)cc(C)c1Br
InChIInChI=1S/C17H16BrFO2/c1-11-7-16(8-12(2)17(11)18)21-10-15(20)9-13-3-5-14(19)6-4-13/h3-8H,9-10H2,1-2H3
InChIKeyLFJZDZABNLODEV-UHFFFAOYSA-N
XLogP4.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.22
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,5-dichlorophenoxy)-3-(4-fluorophenyl)propan-2-one
CID 62033460
1-(3-bromo-4-fluorophenoxy)-3-(4-fluorophenyl)propan-2-one
CID 83234141
1-(2-bromo-4-fluorophenoxy)-3-(4-fluorophenyl)propan-2-one
CID 62031562
1-(4-fluorophenoxy)-3-phenylpropan-2-one
CID 43799903
1-(4-fluorophenyl)-3-[3-(methoxymethyl)phenoxy]propan-2-one
CID 63985981
2-(4-bromo-3,5-dimethylphenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 982302
N'-[2-(3,5-dimethylphenoxy)acetyl]-2-(4-fluorophenyl)acetohydrazide
CID 26656621
1-(4-fluorophenyl)-3-(4-nitrophenoxy)propan-2-one
CID 61031388
2-(4-bromo-3,5-dimethylphenoxy)-N-[(2,5-diethylphenyl)methyl]acetamide
CID 100539021
3-[3-(4-fluorophenyl)-2-oxopropoxy]benzonitrile
CID 62030654
2-(4-bromo-3,5-dimethylphenoxy)-1-(2,5-dimethylphenyl)ethanone
CID 107725175
1-(4-fluorophenyl)-3-(2-methylsulfanylphenoxy)propan-2-one
CID 63648016

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3,5-dimethylphenoxy)-3-(4-fluorophenyl)propan-2-one?
The IUPAC name of 1-(4-bromo-3,5-dimethylphenoxy)-3-(4-fluorophenyl)propan-2-one (CID 107725192) is 1-(4-bromo-3,5-dimethylphenoxy)-3-(4-fluorophenyl)propan-2-one.
What is the SMILES notation for 1-(4-bromo-3,5-dimethylphenoxy)-3-(4-fluorophenyl)propan-2-one?
The canonical SMILES for 1-(4-bromo-3,5-dimethylphenoxy)-3-(4-fluorophenyl)propan-2-one is Cc1cc(OCC(=O)Cc2ccc(F)cc2)cc(C)c1Br.
What is the InChIKey of 1-(4-bromo-3,5-dimethylphenoxy)-3-(4-fluorophenyl)propan-2-one?
The InChIKey is LFJZDZABNLODEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFO2/c1-11-7-16(8-12(2)17(11)18)21-10-15(20)9-13-3-5-14(19)6-4-13/h3-8H,9-10H2,1-2H3.
What are the key properties of 1-(4-bromo-3,5-dimethylphenoxy)-3-(4-fluorophenyl)propan-2-one?
1-(4-bromo-3,5-dimethylphenoxy)-3-(4-fluorophenyl)propan-2-one has a molecular weight of 351.22 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3,5-dimethylphenoxy)-3-(4-fluorophenyl)propan-2-one is sourced from PubChem (CID 107725192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).