1-[4-(4-bromo-3,5-dimethylphenoxy)-3-fluorophenyl]ethanone

C16H14BrFO2 — CID 107724721

IUPAC1-[4-(4-bromo-3,5-dimethylphenoxy)-3-fluorophenyl]ethanone
SMILESCC(=O)c1ccc(Oc2cc(C)c(Br)c(C)c2)c(F)c1
InChIInChI=1S/C16H14BrFO2/c1-9-6-13(7-10(2)16(9)17)20-15-5-4-12(11(3)19)8-14(15)18/h4-8H,1-3H3
InChIKeyKLBKVVMIONRXLZ-UHFFFAOYSA-N
MW337.19 g/mol
LogP5.20
Rot. Bonds3

About 1-[4-(4-bromo-3,5-dimethylphenoxy)-3-fluorophenyl]ethanone

1-[4-(4-bromo-3,5-dimethylphenoxy)-3-fluorophenyl]ethanone (PubChem CID 107724721) has the molecular formula C16H14BrFO2 and a molecular weight of 337.19 g/mol. Its IUPAC name is 1-[4-(4-bromo-3,5-dimethylphenoxy)-3-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[4-(4-bromo-3,5-dimethylphenoxy)-3-fluorophenyl]ethanone
PubChem CID107724721
Molecular FormulaC16H14BrFO2
Molecular Weight337.19 g/mol
Exact Mass336.02
IUPAC Name1-[4-(4-bromo-3,5-dimethylphenoxy)-3-fluorophenyl]ethanone
SMILESCC(=O)c1ccc(Oc2cc(C)c(Br)c(C)c2)c(F)c1
InChIInChI=1S/C16H14BrFO2/c1-9-6-13(7-10(2)16(9)17)20-15-5-4-12(11(3)19)8-14(15)18/h4-8H,1-3H3
InChIKeyKLBKVVMIONRXLZ-UHFFFAOYSA-N
XLogP5.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.19
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(4-bromo-2-methylphenoxy)-3-fluorophenyl]ethanone
CID 63532817
1-[4-(2-bromo-4-methylphenoxy)-3-fluorophenyl]ethanone
CID 28602673
1-[3-fluoro-4-(4-methylsulfanylphenoxy)phenyl]ethanone
CID 63647834
methyl 4-(4-acetyl-2-fluorophenoxy)benzoate
CID 60674012
1-[3-fluoro-4-[4-(trifluoromethyl)phenoxy]phenyl]ethanone
CID 142414912
1-[4-(4-bromo-3,5-dimethylphenoxy)-3-fluorophenyl]ethanol
CID 107724988
1-[4-(2,4-difluorophenoxy)-3-methylphenyl]ethanone
CID 155458337
1-[3-(4-bromo-2-fluorophenoxy)phenyl]ethanone
CID 79167211
3-(4-acetyl-2-fluorophenoxy)benzoic acid
CID 61395599
1-[3-fluoro-4-(4-propylphenoxy)phenyl]ethanone
CID 63532362
4-(4-bromo-3,5-dimethylphenoxy)-3,5-difluorobenzoic acid
CID 107722947
(1S)-1-[4-(4-bromo-3,5-dimethylphenoxy)-3-fluorophenyl]ethanamine
CID 107724826

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromo-3,5-dimethylphenoxy)-3-fluorophenyl]ethanone?
The IUPAC name of 1-[4-(4-bromo-3,5-dimethylphenoxy)-3-fluorophenyl]ethanone (CID 107724721) is 1-[4-(4-bromo-3,5-dimethylphenoxy)-3-fluorophenyl]ethanone.
What is the SMILES notation for 1-[4-(4-bromo-3,5-dimethylphenoxy)-3-fluorophenyl]ethanone?
The canonical SMILES for 1-[4-(4-bromo-3,5-dimethylphenoxy)-3-fluorophenyl]ethanone is CC(=O)c1ccc(Oc2cc(C)c(Br)c(C)c2)c(F)c1.
What is the InChIKey of 1-[4-(4-bromo-3,5-dimethylphenoxy)-3-fluorophenyl]ethanone?
The InChIKey is KLBKVVMIONRXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFO2/c1-9-6-13(7-10(2)16(9)17)20-15-5-4-12(11(3)19)8-14(15)18/h4-8H,1-3H3.
What are the key properties of 1-[4-(4-bromo-3,5-dimethylphenoxy)-3-fluorophenyl]ethanone?
1-[4-(4-bromo-3,5-dimethylphenoxy)-3-fluorophenyl]ethanone has a molecular weight of 337.19 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromo-3,5-dimethylphenoxy)-3-fluorophenyl]ethanone is sourced from PubChem (CID 107724721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).