2-bromo-1-[4-(bromomethyl)-2-ethylphenyl]propan-1-one

C12H14Br2O — CID 131414644

IUPAC2-bromo-1-[4-(bromomethyl)-2-ethylphenyl]propan-1-one
SMILESCCc1cc(CBr)ccc1C(=O)C(C)Br
InChIInChI=1S/C12H14Br2O/c1-3-10-6-9(7-13)4-5-11(10)12(15)8(2)14/h4-6,8H,3,7H2,1-2H3
InChIKeyIULXVOPAQAKARI-UHFFFAOYSA-N
MW334.05 g/mol
LogP4.11
Rot. Bonds4

About 2-bromo-1-[4-(bromomethyl)-2-ethylphenyl]propan-1-one

2-bromo-1-[4-(bromomethyl)-2-ethylphenyl]propan-1-one (PubChem CID 131414644) has the molecular formula C12H14Br2O and a molecular weight of 334.05 g/mol. Its IUPAC name is 2-bromo-1-[4-(bromomethyl)-2-ethylphenyl]propan-1-one.

Molecular Properties

Compound Name2-bromo-1-[4-(bromomethyl)-2-ethylphenyl]propan-1-one
PubChem CID131414644
Molecular FormulaC12H14Br2O
Molecular Weight334.05 g/mol
Exact Mass331.94
IUPAC Name2-bromo-1-[4-(bromomethyl)-2-ethylphenyl]propan-1-one
SMILESCCc1cc(CBr)ccc1C(=O)C(C)Br
InChIInChI=1S/C12H14Br2O/c1-3-10-6-9(7-13)4-5-11(10)12(15)8(2)14/h4-6,8H,3,7H2,1-2H3
InChIKeyIULXVOPAQAKARI-UHFFFAOYSA-N
XLogP4.11
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 ≤ 54.11
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

2-bromo-1-[2-ethyl-4-(hydroxymethyl)phenyl]propan-1-one
CID 134618730
2-bromo-1-[2-(bromomethyl)-4-chlorophenyl]propan-1-one
CID 130779133
2-bromo-1-[5-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 134619007
2-bromo-1-(4-ethyl-2-nitrophenyl)propan-1-one
CID 134618990
2-bromo-1-[2-(bromomethyl)-5-iodophenyl]propan-1-one
CID 131091114
2-bromo-1-[3-(bromomethyl)-2-fluorophenyl]propan-1-one
CID 130924550
2-[2-(2-bromopropanoyl)-4-(hydroxymethyl)phenyl]acetic acid
CID 170837972
2-bromo-1-[5-(hydroxymethyl)-2-methylphenyl]propan-1-one
CID 131216691
1-[2-amino-4-(chloromethyl)phenyl]-2-bromopropan-1-one
CID 118804129
2-bromo-1-[2-(bromomethyl)-5-methoxyphenyl]propan-1-one
CID 131405808
2-bromo-1-[4-(chloromethyl)-2-iodophenyl]propan-1-one
CID 131091270
5-(bromomethyl)-2-ethylphenol
CID 171653921

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[4-(bromomethyl)-2-ethylphenyl]propan-1-one?
The IUPAC name of 2-bromo-1-[4-(bromomethyl)-2-ethylphenyl]propan-1-one (CID 131414644) is 2-bromo-1-[4-(bromomethyl)-2-ethylphenyl]propan-1-one.
What is the SMILES notation for 2-bromo-1-[4-(bromomethyl)-2-ethylphenyl]propan-1-one?
The canonical SMILES for 2-bromo-1-[4-(bromomethyl)-2-ethylphenyl]propan-1-one is CCc1cc(CBr)ccc1C(=O)C(C)Br.
What is the InChIKey of 2-bromo-1-[4-(bromomethyl)-2-ethylphenyl]propan-1-one?
The InChIKey is IULXVOPAQAKARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2O/c1-3-10-6-9(7-13)4-5-11(10)12(15)8(2)14/h4-6,8H,3,7H2,1-2H3.
What are the key properties of 2-bromo-1-[4-(bromomethyl)-2-ethylphenyl]propan-1-one?
2-bromo-1-[4-(bromomethyl)-2-ethylphenyl]propan-1-one has a molecular weight of 334.05 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[4-(bromomethyl)-2-ethylphenyl]propan-1-one is sourced from PubChem (CID 131414644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).