3-bromo-4-[2-(2-methoxyethyl)phenyl]butan-2-one

C13H17BrO2 — CID 102908193

IUPAC3-bromo-4-[2-(2-methoxyethyl)phenyl]butan-2-one
SMILESCOCCc1ccccc1CC(Br)C(C)=O
InChIInChI=1S/C13H17BrO2/c1-10(15)13(14)9-12-6-4-3-5-11(12)7-8-16-2/h3-6,13H,7-9H2,1-2H3
InChIKeyXFVPEKPVLMPXIB-UHFFFAOYSA-N
MW285.18 g/mol
LogP2.77
Rot. Bonds6

About 3-bromo-4-[2-(2-methoxyethyl)phenyl]butan-2-one

3-bromo-4-[2-(2-methoxyethyl)phenyl]butan-2-one (PubChem CID 102908193) has the molecular formula C13H17BrO2 and a molecular weight of 285.18 g/mol. Its IUPAC name is 3-bromo-4-[2-(2-methoxyethyl)phenyl]butan-2-one.

Molecular Properties

Compound Name3-bromo-4-[2-(2-methoxyethyl)phenyl]butan-2-one
PubChem CID102908193
Molecular FormulaC13H17BrO2
Molecular Weight285.18 g/mol
Exact Mass284.04
IUPAC Name3-bromo-4-[2-(2-methoxyethyl)phenyl]butan-2-one
SMILESCOCCc1ccccc1CC(Br)C(C)=O
InChIInChI=1S/C13H17BrO2/c1-10(15)13(14)9-12-6-4-3-5-11(12)7-8-16-2/h3-6,13H,7-9H2,1-2H3
InChIKeyXFVPEKPVLMPXIB-UHFFFAOYSA-N
XLogP2.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 52.77
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

3-bromo-4-(2-chlorophenyl)butan-2-one
CID 62395500
2-bromo-1-[2-(methoxymethyl)phenyl]-4-methylpentan-3-one
CID 62394663
tris[2-[2-(2-methoxyethyl)phenyl]ethyl] phosphate
CID 70579626
3-bromo-4-(2,3-dichlorophenyl)butan-2-one
CID 62394098
N-[2-(2-methoxyethyl)phenyl]-2-methylpropanamide
CID 18982774
1-bromo-2-(2-methoxyethyl)benzene
CID 5151997
N-[2-[2-(2-methoxyethyl)anilino]ethyl]acetamide
CID 107530128
3-bromo-4-(5-hydroxynaphthalen-1-yl)butan-2-one
CID 83969977
3-methoxy-2-[2-(2-methoxyethyl)anilino]propanoic acid
CID 103268791
2-(2-hydroxyphenyl)ethyl methyl carbonate
CID 102381478
1,2-bis(2-bromo-2-methoxyethyl)benzene
CID 174782644
2-[2-(2-methoxyethyl)phenyl]acetonitrile
CID 22645928

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[2-(2-methoxyethyl)phenyl]butan-2-one?
The IUPAC name of 3-bromo-4-[2-(2-methoxyethyl)phenyl]butan-2-one (CID 102908193) is 3-bromo-4-[2-(2-methoxyethyl)phenyl]butan-2-one.
What is the SMILES notation for 3-bromo-4-[2-(2-methoxyethyl)phenyl]butan-2-one?
The canonical SMILES for 3-bromo-4-[2-(2-methoxyethyl)phenyl]butan-2-one is COCCc1ccccc1CC(Br)C(C)=O.
What is the InChIKey of 3-bromo-4-[2-(2-methoxyethyl)phenyl]butan-2-one?
The InChIKey is XFVPEKPVLMPXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2/c1-10(15)13(14)9-12-6-4-3-5-11(12)7-8-16-2/h3-6,13H,7-9H2,1-2H3.
What are the key properties of 3-bromo-4-[2-(2-methoxyethyl)phenyl]butan-2-one?
3-bromo-4-[2-(2-methoxyethyl)phenyl]butan-2-one has a molecular weight of 285.18 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[2-(2-methoxyethyl)phenyl]butan-2-one is sourced from PubChem (CID 102908193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).