1-(2-bromo-3-fluorophenyl)-5-methoxy-4-methylpentan-2-one

C13H16BrFO2 — CID 105121364

IUPAC1-(2-bromo-3-fluorophenyl)-5-methoxy-4-methylpentan-2-one
SMILESCOCC(C)CC(=O)Cc1cccc(F)c1Br
InChIInChI=1S/C13H16BrFO2/c1-9(8-17-2)6-11(16)7-10-4-3-5-12(15)13(10)14/h3-5,9H,6-8H2,1-2H3
InChIKeyOBQLGCUAEKJXFX-UHFFFAOYSA-N
MW303.17 g/mol
LogP3.37
Rot. Bonds6

About 1-(2-bromo-3-fluorophenyl)-5-methoxy-4-methylpentan-2-one

1-(2-bromo-3-fluorophenyl)-5-methoxy-4-methylpentan-2-one (PubChem CID 105121364) has the molecular formula C13H16BrFO2 and a molecular weight of 303.17 g/mol. Its IUPAC name is 1-(2-bromo-3-fluorophenyl)-5-methoxy-4-methylpentan-2-one.

Molecular Properties

Compound Name1-(2-bromo-3-fluorophenyl)-5-methoxy-4-methylpentan-2-one
PubChem CID105121364
Molecular FormulaC13H16BrFO2
Molecular Weight303.17 g/mol
Exact Mass302.03
IUPAC Name1-(2-bromo-3-fluorophenyl)-5-methoxy-4-methylpentan-2-one
SMILESCOCC(C)CC(=O)Cc1cccc(F)c1Br
InChIInChI=1S/C13H16BrFO2/c1-9(8-17-2)6-11(16)7-10-4-3-5-12(15)13(10)14/h3-5,9H,6-8H2,1-2H3
InChIKeyOBQLGCUAEKJXFX-UHFFFAOYSA-N
XLogP3.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.17
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,3-difluorophenyl)-4-methylhexan-2-one
CID 114875069
1-(2-bromo-3-fluorophenyl)-3,4-dimethylpentan-2-one
CID 115789993
1-(2-bromo-3-fluorophenyl)-3-(ethylamino)propan-2-one
CID 116562639
2-bromo-1-fluoro-3-(2-methylbutyl)benzene
CID 131992964
5-amino-1-(2-bromo-3-fluorophenyl)pentan-2-one
CID 116553362
1-(2-bromo-3-fluorophenyl)pent-4-en-2-one
CID 116659410
5-methoxy-4-methyl-1-thiophen-2-ylpentan-2-one
CID 105088730
2-[(2-bromo-3-fluorophenyl)methyl]-3-methoxy-3-oxopropanoic acid
CID 103973298
1-(2,3-difluorophenyl)-4,6,6-trimethylheptan-2-one
CID 114968684
1-(2-bromo-3-fluorophenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one
CID 103473771
2-(2-bromo-3-fluorophenyl)-1-(3,5-dimethoxyphenyl)ethanone
CID 115790040
2-bromo-3-fluoro-N-(3-hydroxy-4-methoxybutyl)benzamide
CID 106243511

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3-fluorophenyl)-5-methoxy-4-methylpentan-2-one?
The IUPAC name of 1-(2-bromo-3-fluorophenyl)-5-methoxy-4-methylpentan-2-one (CID 105121364) is 1-(2-bromo-3-fluorophenyl)-5-methoxy-4-methylpentan-2-one.
What is the SMILES notation for 1-(2-bromo-3-fluorophenyl)-5-methoxy-4-methylpentan-2-one?
The canonical SMILES for 1-(2-bromo-3-fluorophenyl)-5-methoxy-4-methylpentan-2-one is COCC(C)CC(=O)Cc1cccc(F)c1Br.
What is the InChIKey of 1-(2-bromo-3-fluorophenyl)-5-methoxy-4-methylpentan-2-one?
The InChIKey is OBQLGCUAEKJXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFO2/c1-9(8-17-2)6-11(16)7-10-4-3-5-12(15)13(10)14/h3-5,9H,6-8H2,1-2H3.
What are the key properties of 1-(2-bromo-3-fluorophenyl)-5-methoxy-4-methylpentan-2-one?
1-(2-bromo-3-fluorophenyl)-5-methoxy-4-methylpentan-2-one has a molecular weight of 303.17 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3-fluorophenyl)-5-methoxy-4-methylpentan-2-one is sourced from PubChem (CID 105121364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).