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

C11H12BrClO2 — CID 131346272

IUPAC3-bromo-1-[3-(chloromethyl)-5-methoxyphenyl]propan-1-one
SMILESCOc1cc(CCl)cc(C(=O)CCBr)c1
InChIInChI=1S/C11H12BrClO2/c1-15-10-5-8(7-13)4-9(6-10)11(14)2-3-12/h4-6H,2-3,7H2,1H3
InChIKeyFBUFCPBUMRPZEO-UHFFFAOYSA-N
MW291.57 g/mol
LogP3.40
Rot. Bonds5

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

3-bromo-1-[3-(chloromethyl)-5-methoxyphenyl]propan-1-one (PubChem CID 131346272) has the molecular formula C11H12BrClO2 and a molecular weight of 291.57 g/mol. Its IUPAC name is 3-bromo-1-[3-(chloromethyl)-5-methoxyphenyl]propan-1-one.

Molecular Properties

Compound Name3-bromo-1-[3-(chloromethyl)-5-methoxyphenyl]propan-1-one
PubChem CID131346272
Molecular FormulaC11H12BrClO2
Molecular Weight291.57 g/mol
Exact Mass289.97
IUPAC Name3-bromo-1-[3-(chloromethyl)-5-methoxyphenyl]propan-1-one
SMILESCOc1cc(CCl)cc(C(=O)CCBr)c1
InChIInChI=1S/C11H12BrClO2/c1-15-10-5-8(7-13)4-9(6-10)11(14)2-3-12/h4-6H,2-3,7H2,1H3
InChIKeyFBUFCPBUMRPZEO-UHFFFAOYSA-N
XLogP3.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.57
LogP ≤ 53.40
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-1-(3-bromo-5-methoxyphenyl)propan-1-one
CID 134658371
1-[3-(chloromethyl)-5-methoxyphenyl]ethanone
CID 70550053
2-bromo-1-[3-(chloromethyl)-5-methoxyphenyl]propan-1-one
CID 131346292
2-chloro-1-(3,5-dimethoxyphenyl)ethanone
CID 12526559
3-chloro-1-(3-chloro-5-methoxyphenyl)propan-1-one
CID 134658373
3-(hydroxymethyl)-5-methoxybenzoic acid
CID 66589238
1-(3,5-dimethoxyphenyl)-2-(4-methoxyphenyl)ethanone
CID 641829
3-bromo-1-(5-methoxy-2-methylphenyl)propan-1-one
CID 135743351
1-(3,5-dimethoxyphenyl)-4,4,4-trifluorobutane-1,3-dione
CID 129319908
1-(3,5-dimethoxyphenyl)tridecan-1-one
CID 154094399
3-bromo-1-[3-chloro-5-(difluoromethoxy)phenyl]propan-1-one
CID 134625308
3-bromo-1-(3-ethoxy-5-hydroxyphenyl)propan-1-one
CID 134624807

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[3-(chloromethyl)-5-methoxyphenyl]propan-1-one?
The IUPAC name of 3-bromo-1-[3-(chloromethyl)-5-methoxyphenyl]propan-1-one (CID 131346272) is 3-bromo-1-[3-(chloromethyl)-5-methoxyphenyl]propan-1-one.
What is the SMILES notation for 3-bromo-1-[3-(chloromethyl)-5-methoxyphenyl]propan-1-one?
The canonical SMILES for 3-bromo-1-[3-(chloromethyl)-5-methoxyphenyl]propan-1-one is COc1cc(CCl)cc(C(=O)CCBr)c1.
What is the InChIKey of 3-bromo-1-[3-(chloromethyl)-5-methoxyphenyl]propan-1-one?
The InChIKey is FBUFCPBUMRPZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClO2/c1-15-10-5-8(7-13)4-9(6-10)11(14)2-3-12/h4-6H,2-3,7H2,1H3.
What are the key properties of 3-bromo-1-[3-(chloromethyl)-5-methoxyphenyl]propan-1-one?
3-bromo-1-[3-(chloromethyl)-5-methoxyphenyl]propan-1-one has a molecular weight of 291.57 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[3-(chloromethyl)-5-methoxyphenyl]propan-1-one is sourced from PubChem (CID 131346272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).