2-bromo-2-(ethoxymethyl)-1-phenylbutan-1-one

C13H17BrO2 — CID 86172274

IUPAC2-bromo-2-(ethoxymethyl)-1-phenylbutan-1-one
SMILESCCOCC(Br)(CC)C(=O)c1ccccc1
InChIInChI=1S/C13H17BrO2/c1-3-13(14,10-16-4-2)12(15)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3
InChIKeyIHSBKFYEZCHMHV-UHFFFAOYSA-N
MW285.18 g/mol
LogP3.45
Rot. Bonds6

About 2-bromo-2-(ethoxymethyl)-1-phenylbutan-1-one

2-bromo-2-(ethoxymethyl)-1-phenylbutan-1-one (PubChem CID 86172274) has the molecular formula C13H17BrO2 and a molecular weight of 285.18 g/mol. Its IUPAC name is 2-bromo-2-(ethoxymethyl)-1-phenylbutan-1-one.

Molecular Properties

Compound Name2-bromo-2-(ethoxymethyl)-1-phenylbutan-1-one
PubChem CID86172274
Molecular FormulaC13H17BrO2
Molecular Weight285.18 g/mol
Exact Mass284.04
IUPAC Name2-bromo-2-(ethoxymethyl)-1-phenylbutan-1-one
SMILESCCOCC(Br)(CC)C(=O)c1ccccc1
InChIInChI=1S/C13H17BrO2/c1-3-13(14,10-16-4-2)12(15)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3
InChIKeyIHSBKFYEZCHMHV-UHFFFAOYSA-N
XLogP3.45
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 ≤ 53.45
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

1,2-diphenylethane-1,2-dione;ethoxyethane
CID 67496620
2-ethoxy-2-methyl-1-phenylbutan-1-one
CID 116746857
2-bromo-3-chloro-2-(chloromethyl)-1-phenylpropan-1-one
CID 66791074
2,2-dihydroxy-1-phenylbutan-1-one
CID 57064047
ethyl (2S)-2-bromo-2-methyl-3-oxo-3-phenylpropanoate
CID 101364316
(Z)-(3-ethoxy-2-methyl-1-oxo-1-phenylpropan-2-yl)-methoxyimino-oxidoazanium
CID 177407334
ethoxyethane benzoate
CID 22178435
ethane;2,2,2-tribromo-1-phenylethanone
CID 159508588
benzoic acid;chloroform;ethoxyethane;hydrochloride
CID 70571094
2-methoxy-2-methyl-1-phenylbutan-1-one
CID 10261995
benzoic acid;bis(3,5-dimethylheptane-3,5-diol)
CID 175418434
2,2-dibromo-1-phenylpentan-1-one
CID 15696195

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-(ethoxymethyl)-1-phenylbutan-1-one?
The IUPAC name of 2-bromo-2-(ethoxymethyl)-1-phenylbutan-1-one (CID 86172274) is 2-bromo-2-(ethoxymethyl)-1-phenylbutan-1-one.
What is the SMILES notation for 2-bromo-2-(ethoxymethyl)-1-phenylbutan-1-one?
The canonical SMILES for 2-bromo-2-(ethoxymethyl)-1-phenylbutan-1-one is CCOCC(Br)(CC)C(=O)c1ccccc1.
What is the InChIKey of 2-bromo-2-(ethoxymethyl)-1-phenylbutan-1-one?
The InChIKey is IHSBKFYEZCHMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2/c1-3-13(14,10-16-4-2)12(15)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3.
What are the key properties of 2-bromo-2-(ethoxymethyl)-1-phenylbutan-1-one?
2-bromo-2-(ethoxymethyl)-1-phenylbutan-1-one has a molecular weight of 285.18 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-(ethoxymethyl)-1-phenylbutan-1-one is sourced from PubChem (CID 86172274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).