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

C13H16BrFO2 — CID 116708373

IUPAC1-(3-bromo-4-fluorophenyl)-3-methoxy-4-methylpentan-2-one
SMILESCOC(C(=O)Cc1ccc(F)c(Br)c1)C(C)C
InChIInChI=1S/C13H16BrFO2/c1-8(2)13(17-3)12(16)7-9-4-5-11(15)10(14)6-9/h4-6,8,13H,7H2,1-3H3
InChIKeyJUYGYDUJWAUCQV-UHFFFAOYSA-N
MW303.17 g/mol
LogP3.37
Rot. Bonds5

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

1-(3-bromo-4-fluorophenyl)-3-methoxy-4-methylpentan-2-one (PubChem CID 116708373) has the molecular formula C13H16BrFO2 and a molecular weight of 303.17 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-3-methoxy-4-methylpentan-2-one.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-3-methoxy-4-methylpentan-2-one
PubChem CID116708373
Molecular FormulaC13H16BrFO2
Molecular Weight303.17 g/mol
Exact Mass302.03
IUPAC Name1-(3-bromo-4-fluorophenyl)-3-methoxy-4-methylpentan-2-one
SMILESCOC(C(=O)Cc1ccc(F)c(Br)c1)C(C)C
InChIInChI=1S/C13H16BrFO2/c1-8(2)13(17-3)12(16)7-9-4-5-11(15)10(14)6-9/h4-6,8,13H,7H2,1-3H3
InChIKeyJUYGYDUJWAUCQV-UHFFFAOYSA-N
XLogP3.37
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 ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(3-bromo-4-fluorophenyl)-3-methoxy-4-methylpentan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-1-(3-bromo-4-fluorophenyl)butan-2-one
CID 116551731
1-(3-bromo-4-fluorophenyl)-3-methoxyhexan-2-one
CID 116708070
1-(3-bromo-4-fluorophenyl)-3-methylhexan-2-one
CID 114964774
1-(5-chloro-2-fluorophenyl)-3-methoxy-4-methylpentan-2-one
CID 103048145
4-amino-1-(3-bromo-4-fluorophenyl)-5-methylhexan-2-one
CID 116606300
2-[[2-(3-bromo-4-fluorophenyl)acetyl]amino]propanoic acid
CID 119225524
2-(3-bromo-4-fluorophenyl)-N-(1-hydroxypropan-2-yl)acetamide
CID 78905509
1-(3-bromo-4-fluorophenyl)but-3-en-2-one
CID 103453521
methyl (2S)-2-[(3-bromo-4-fluorophenyl)methylamino]propanoate
CID 43723685
3-ethoxy-1-(3-fluoro-4-methoxyphenyl)-4-methylpentan-2-one
CID 116708613
methyl 3-(3-bromo-4-fluorophenyl)-2,2-dimethylpropanoate
CID 117275044
methyl (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoate
CID 68768500

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-3-methoxy-4-methylpentan-2-one?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-3-methoxy-4-methylpentan-2-one (CID 116708373) is 1-(3-bromo-4-fluorophenyl)-3-methoxy-4-methylpentan-2-one.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-3-methoxy-4-methylpentan-2-one?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-3-methoxy-4-methylpentan-2-one is COC(C(=O)Cc1ccc(F)c(Br)c1)C(C)C.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-3-methoxy-4-methylpentan-2-one?
The InChIKey is JUYGYDUJWAUCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFO2/c1-8(2)13(17-3)12(16)7-9-4-5-11(15)10(14)6-9/h4-6,8,13H,7H2,1-3H3.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-3-methoxy-4-methylpentan-2-one?
1-(3-bromo-4-fluorophenyl)-3-methoxy-4-methylpentan-2-one has a molecular weight of 303.17 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-3-methoxy-4-methylpentan-2-one is sourced from PubChem (CID 116708373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).