5-bromo-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-one

C13H16BrFO2 — CID 69352095

IUPAC5-bromo-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-one
SMILESCOc1ccc(F)cc1C(C)(CBr)CC(C)=O
InChIInChI=1S/C13H16BrFO2/c1-9(16)7-13(2,8-14)11-6-10(15)4-5-12(11)17-3/h4-6H,7-8H2,1-3H3
InChIKeyQREJILKCDQJSGN-UHFFFAOYSA-N
MW303.17 g/mol
LogP3.47
Rot. Bonds5

About 5-bromo-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-one

5-bromo-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-one (PubChem CID 69352095) has the molecular formula C13H16BrFO2 and a molecular weight of 303.17 g/mol. Its IUPAC name is 5-bromo-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-one.

Molecular Properties

Compound Name5-bromo-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-one
PubChem CID69352095
Molecular FormulaC13H16BrFO2
Molecular Weight303.17 g/mol
Exact Mass302.03
IUPAC Name5-bromo-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-one
SMILESCOc1ccc(F)cc1C(C)(CBr)CC(C)=O
InChIInChI=1S/C13H16BrFO2/c1-9(16)7-13(2,8-14)11-6-10(15)4-5-12(11)17-3/h4-6H,7-8H2,1-3H3
InChIKeyQREJILKCDQJSGN-UHFFFAOYSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.17
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-(5-fluoro-2-methoxyphenyl)-5-methylhexan-2-one
CID 142814279
4-amino-3-(5-fluoro-2-methoxyphenyl)-3-methylbutanoic acid;hydrochloride
CID 146308272
N-[2-(5-fluoro-2-methoxyphenyl)-2-methylpropyl]-2-oxopropanamide
CID 115176113
2-(5-fluoro-2-methoxyphenyl)-N',N',2-trimethylpropanehydrazide
CID 116848201
3-cyano-3-(5-fluoro-2-methoxyphenyl)butanoic acid
CID 146308166
methyl (3R)-5-(5-fluoro-2-methoxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate
CID 23584372
methyl 5-(5-fluoro-2-methoxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate
CID 71210621
(2S)-2-(5-fluoro-2-methoxyphenyl)butan-2-ol
CID 97294141
1-amino-2-(5-fluoro-2-methoxyphenyl)propan-2-ol
CID 79003647
2-(5-fluoro-2-methoxyphenyl)-2-hydrazinylpropanoic acid
CID 82128315
2-(5-fluoro-2-methoxyphenyl)propane-1,2-diamine
CID 116855541
1-(5-fluoro-2-methoxyphenyl)-1-(2-fluorophenyl)ethanol
CID 82770802

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-one?
The IUPAC name of 5-bromo-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-one (CID 69352095) is 5-bromo-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-one.
What is the SMILES notation for 5-bromo-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-one?
The canonical SMILES for 5-bromo-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-one is COc1ccc(F)cc1C(C)(CBr)CC(C)=O.
What is the InChIKey of 5-bromo-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-one?
The InChIKey is QREJILKCDQJSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFO2/c1-9(16)7-13(2,8-14)11-6-10(15)4-5-12(11)17-3/h4-6H,7-8H2,1-3H3.
What are the key properties of 5-bromo-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-one?
5-bromo-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-one has a molecular weight of 303.17 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-one is sourced from PubChem (CID 69352095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).