1-bromo-1-[3-(chloromethyl)-5-ethoxyphenyl]propan-2-one

C12H14BrClO2 — CID 131256210

IUPAC1-bromo-1-[3-(chloromethyl)-5-ethoxyphenyl]propan-2-one
SMILESCCOc1cc(CCl)cc(C(Br)C(C)=O)c1
InChIInChI=1S/C12H14BrClO2/c1-3-16-11-5-9(7-14)4-10(6-11)12(13)8(2)15/h4-6,12H,3,7H2,1-2H3
InChIKeyIEXUHYDRNUVRML-UHFFFAOYSA-N
MW305.60 g/mol
LogP3.85
Rot. Bonds5

About 1-bromo-1-[3-(chloromethyl)-5-ethoxyphenyl]propan-2-one

1-bromo-1-[3-(chloromethyl)-5-ethoxyphenyl]propan-2-one (PubChem CID 131256210) has the molecular formula C12H14BrClO2 and a molecular weight of 305.60 g/mol. Its IUPAC name is 1-bromo-1-[3-(chloromethyl)-5-ethoxyphenyl]propan-2-one.

Molecular Properties

Compound Name1-bromo-1-[3-(chloromethyl)-5-ethoxyphenyl]propan-2-one
PubChem CID131256210
Molecular FormulaC12H14BrClO2
Molecular Weight305.60 g/mol
Exact Mass303.99
IUPAC Name1-bromo-1-[3-(chloromethyl)-5-ethoxyphenyl]propan-2-one
SMILESCCOc1cc(CCl)cc(C(Br)C(C)=O)c1
InChIInChI=1S/C12H14BrClO2/c1-3-16-11-5-9(7-14)4-10(6-11)12(13)8(2)15/h4-6,12H,3,7H2,1-2H3
InChIKeyIEXUHYDRNUVRML-UHFFFAOYSA-N
XLogP3.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.60
LogP ≤ 53.85
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-bromo-1-[3-ethoxy-5-(trifluoromethoxy)phenyl]propan-2-one
CID 134615894
1-bromo-1-[3-(bromomethyl)-5-methoxyphenyl]propan-2-one
CID 131402143
1-bromo-1-[3-(chloromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 134615823
1-bromo-1-(4-chloro-3-ethoxyphenyl)propan-2-one
CID 131452626
1-bromo-1-(4-ethoxy-2-iodophenyl)propan-2-one
CID 131480490
1-bromo-1-[2-bromo-5-(chloromethyl)phenyl]propan-2-one
CID 130882892
1-chloro-1-(3-ethoxy-5-methylsulfanylphenyl)propan-2-one
CID 131271223
1-[2-amino-4-(chloromethyl)phenyl]-1-bromopropan-2-one
CID 118849185
1-[3-(difluoromethyl)-5-ethoxyphenyl]ethanone
CID 170996432
1-bromo-1-[4-(chloromethyl)-3-(difluoromethyl)phenyl]propan-2-one
CID 131584654
2-bromo-1-[3-(bromomethyl)-5-ethoxyphenyl]propan-1-one
CID 131278224
[3-(diacetyloxymethyl)-5-ethoxyphenyl] acetate
CID 22116393

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-[3-(chloromethyl)-5-ethoxyphenyl]propan-2-one?
The IUPAC name of 1-bromo-1-[3-(chloromethyl)-5-ethoxyphenyl]propan-2-one (CID 131256210) is 1-bromo-1-[3-(chloromethyl)-5-ethoxyphenyl]propan-2-one.
What is the SMILES notation for 1-bromo-1-[3-(chloromethyl)-5-ethoxyphenyl]propan-2-one?
The canonical SMILES for 1-bromo-1-[3-(chloromethyl)-5-ethoxyphenyl]propan-2-one is CCOc1cc(CCl)cc(C(Br)C(C)=O)c1.
What is the InChIKey of 1-bromo-1-[3-(chloromethyl)-5-ethoxyphenyl]propan-2-one?
The InChIKey is IEXUHYDRNUVRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClO2/c1-3-16-11-5-9(7-14)4-10(6-11)12(13)8(2)15/h4-6,12H,3,7H2,1-2H3.
What are the key properties of 1-bromo-1-[3-(chloromethyl)-5-ethoxyphenyl]propan-2-one?
1-bromo-1-[3-(chloromethyl)-5-ethoxyphenyl]propan-2-one has a molecular weight of 305.60 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-[3-(chloromethyl)-5-ethoxyphenyl]propan-2-one is sourced from PubChem (CID 131256210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).