1-[5-(4-bromo-1,2-dihydroxybutyl)-2-chlorophenyl]ethanone

C12H14BrClO3 — CID 171892331

IUPAC1-[5-(4-bromo-1,2-dihydroxybutyl)-2-chlorophenyl]ethanone
SMILESCC(=O)c1cc(C(O)C(O)CCBr)ccc1Cl
InChIInChI=1S/C12H14BrClO3/c1-7(15)9-6-8(2-3-10(9)14)12(17)11(16)4-5-13/h2-3,6,11-12,16-17H,4-5H2,1H3
InChIKeyHXDTZLCFCQFKTQ-UHFFFAOYSA-N
MW321.60 g/mol
LogP2.72
Rot. Bonds5

About 1-[5-(4-bromo-1,2-dihydroxybutyl)-2-chlorophenyl]ethanone

1-[5-(4-bromo-1,2-dihydroxybutyl)-2-chlorophenyl]ethanone (PubChem CID 171892331) has the molecular formula C12H14BrClO3 and a molecular weight of 321.60 g/mol. Its IUPAC name is 1-[5-(4-bromo-1,2-dihydroxybutyl)-2-chlorophenyl]ethanone.

Molecular Properties

Compound Name1-[5-(4-bromo-1,2-dihydroxybutyl)-2-chlorophenyl]ethanone
PubChem CID171892331
Molecular FormulaC12H14BrClO3
Molecular Weight321.60 g/mol
Exact Mass319.98
IUPAC Name1-[5-(4-bromo-1,2-dihydroxybutyl)-2-chlorophenyl]ethanone
SMILESCC(=O)c1cc(C(O)C(O)CCBr)ccc1Cl
InChIInChI=1S/C12H14BrClO3/c1-7(15)9-6-8(2-3-10(9)14)12(17)11(16)4-5-13/h2-3,6,11-12,16-17H,4-5H2,1H3
InChIKeyHXDTZLCFCQFKTQ-UHFFFAOYSA-N
XLogP2.72
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.60
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-chloro-5-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]ethanone
CID 171874414
1-[5-(4-amino-1,2-dihydroxybutyl)-2-chlorophenyl]ethanone
CID 171881579
4-bromo-1-(3-bromo-4-chlorophenyl)butane-1,2-diol
CID 171893096
4-bromo-1-(4-chloro-3-methoxyphenyl)butane-1,2-diol
CID 171891906
1-[5-(4-chloro-1,2-dihydroxybutyl)-2-hydroxyphenyl]ethanone
CID 171894084
3-(3-acetyl-4-chlorophenyl)-2,3-dihydroxypropanoic acid
CID 170824279
methyl 2-chloro-5-(1,2,4-trihydroxybutyl)benzoate
CID 171872848
ethyl 2-amino-5-(4-bromo-1,2-dihydroxybutyl)benzoate
CID 171892929
1-(2-chloro-5-propan-2-ylphenyl)ethanone
CID 83988508
5-(4-amino-1,2-dihydroxybutyl)-2-chlorobenzoic acid
CID 171881516
1-[2-amino-5-(3-chloro-1,2-dihydroxypropyl)phenyl]ethanone
CID 171862518
4-(4-bromo-1,2-dihydroxybutyl)-2-chlorobenzenesulfonamide
CID 171892695

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-bromo-1,2-dihydroxybutyl)-2-chlorophenyl]ethanone?
The IUPAC name of 1-[5-(4-bromo-1,2-dihydroxybutyl)-2-chlorophenyl]ethanone (CID 171892331) is 1-[5-(4-bromo-1,2-dihydroxybutyl)-2-chlorophenyl]ethanone.
What is the SMILES notation for 1-[5-(4-bromo-1,2-dihydroxybutyl)-2-chlorophenyl]ethanone?
The canonical SMILES for 1-[5-(4-bromo-1,2-dihydroxybutyl)-2-chlorophenyl]ethanone is CC(=O)c1cc(C(O)C(O)CCBr)ccc1Cl.
What is the InChIKey of 1-[5-(4-bromo-1,2-dihydroxybutyl)-2-chlorophenyl]ethanone?
The InChIKey is HXDTZLCFCQFKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClO3/c1-7(15)9-6-8(2-3-10(9)14)12(17)11(16)4-5-13/h2-3,6,11-12,16-17H,4-5H2,1H3.
What are the key properties of 1-[5-(4-bromo-1,2-dihydroxybutyl)-2-chlorophenyl]ethanone?
1-[5-(4-bromo-1,2-dihydroxybutyl)-2-chlorophenyl]ethanone has a molecular weight of 321.60 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-bromo-1,2-dihydroxybutyl)-2-chlorophenyl]ethanone is sourced from PubChem (CID 171892331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).