1-bromo-1-[3-(bromomethyl)-2-ethylphenyl]propan-2-one

C12H14Br2O — CID 131495674

IUPAC1-bromo-1-[3-(bromomethyl)-2-ethylphenyl]propan-2-one
SMILESCCc1c(CBr)cccc1C(Br)C(C)=O
InChIInChI=1S/C12H14Br2O/c1-3-10-9(7-13)5-4-6-11(10)12(14)8(2)15/h4-6,12H,3,7H2,1-2H3
InChIKeyWWELHOQOGHXXDJ-UHFFFAOYSA-N
MW334.05 g/mol
LogP4.17
Rot. Bonds4

About 1-bromo-1-[3-(bromomethyl)-2-ethylphenyl]propan-2-one

1-bromo-1-[3-(bromomethyl)-2-ethylphenyl]propan-2-one (PubChem CID 131495674) has the molecular formula C12H14Br2O and a molecular weight of 334.05 g/mol. Its IUPAC name is 1-bromo-1-[3-(bromomethyl)-2-ethylphenyl]propan-2-one.

Molecular Properties

Compound Name1-bromo-1-[3-(bromomethyl)-2-ethylphenyl]propan-2-one
PubChem CID131495674
Molecular FormulaC12H14Br2O
Molecular Weight334.05 g/mol
Exact Mass331.94
IUPAC Name1-bromo-1-[3-(bromomethyl)-2-ethylphenyl]propan-2-one
SMILESCCc1c(CBr)cccc1C(Br)C(C)=O
InChIInChI=1S/C12H14Br2O/c1-3-10-9(7-13)5-4-6-11(10)12(14)8(2)15/h4-6,12H,3,7H2,1-2H3
InChIKeyWWELHOQOGHXXDJ-UHFFFAOYSA-N
XLogP4.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.05
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-1-(2-ethyl-3-sulfanylphenyl)propan-2-one
CID 131093606
1-bromo-1-(2-ethylphenyl)propan-2-one
CID 130785743
1-bromo-1-[2-(bromomethyl)-3-hydroxyphenyl]propan-2-one
CID 131030464
1-bromo-1-[2-(bromomethyl)-3-chlorophenyl]propan-2-one
CID 131118990
1-bromo-1-[3-(bromomethyl)-2-nitrophenyl]propan-2-one
CID 131513839
1-bromo-1-[3-(bromomethyl)-2-(trifluoromethoxy)phenyl]propan-2-one
CID 134615804
2-[2-(1-bromo-2-oxopropyl)-6-formylphenyl]acetic acid
CID 170837352
1-bromo-1-[2-(chloromethyl)-3-hydroxyphenyl]propan-2-one
CID 130983745
2-(1-bromo-2-oxopropyl)-6-(hydroxymethyl)benzoic acid
CID 131303123
1-bromo-1-[2-(chloromethyl)-3-fluorophenyl]propan-2-one
CID 130781651
1-bromo-1-[2-(bromomethyl)-5-methylphenyl]propan-2-one
CID 131215304
2-[3-(bromomethyl)-2-(2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 135741065

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-[3-(bromomethyl)-2-ethylphenyl]propan-2-one?
The IUPAC name of 1-bromo-1-[3-(bromomethyl)-2-ethylphenyl]propan-2-one (CID 131495674) is 1-bromo-1-[3-(bromomethyl)-2-ethylphenyl]propan-2-one.
What is the SMILES notation for 1-bromo-1-[3-(bromomethyl)-2-ethylphenyl]propan-2-one?
The canonical SMILES for 1-bromo-1-[3-(bromomethyl)-2-ethylphenyl]propan-2-one is CCc1c(CBr)cccc1C(Br)C(C)=O.
What is the InChIKey of 1-bromo-1-[3-(bromomethyl)-2-ethylphenyl]propan-2-one?
The InChIKey is WWELHOQOGHXXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2O/c1-3-10-9(7-13)5-4-6-11(10)12(14)8(2)15/h4-6,12H,3,7H2,1-2H3.
What are the key properties of 1-bromo-1-[3-(bromomethyl)-2-ethylphenyl]propan-2-one?
1-bromo-1-[3-(bromomethyl)-2-ethylphenyl]propan-2-one has a molecular weight of 334.05 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-[3-(bromomethyl)-2-ethylphenyl]propan-2-one is sourced from PubChem (CID 131495674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).