1-(4-bromo-2-chlorophenyl)-3-hydroxy-3-methylpentan-2-one

C12H14BrClO2 — CID 103446834

IUPAC1-(4-bromo-2-chlorophenyl)-3-hydroxy-3-methylpentan-2-one
SMILESCCC(C)(O)C(=O)Cc1ccc(Br)cc1Cl
InChIInChI=1S/C12H14BrClO2/c1-3-12(2,16)11(15)6-8-4-5-9(13)7-10(8)14/h4-5,7,16H,3,6H2,1-2H3
InChIKeyGMWHKHHVSCCSGM-UHFFFAOYSA-N
MW305.60 g/mol
LogP3.38
Rot. Bonds4

About 1-(4-bromo-2-chlorophenyl)-3-hydroxy-3-methylpentan-2-one

1-(4-bromo-2-chlorophenyl)-3-hydroxy-3-methylpentan-2-one (PubChem CID 103446834) has the molecular formula C12H14BrClO2 and a molecular weight of 305.60 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-3-hydroxy-3-methylpentan-2-one.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-3-hydroxy-3-methylpentan-2-one
PubChem CID103446834
Molecular FormulaC12H14BrClO2
Molecular Weight305.60 g/mol
Exact Mass303.99
IUPAC Name1-(4-bromo-2-chlorophenyl)-3-hydroxy-3-methylpentan-2-one
SMILESCCC(C)(O)C(=O)Cc1ccc(Br)cc1Cl
InChIInChI=1S/C12H14BrClO2/c1-3-12(2,16)11(15)6-8-4-5-9(13)7-10(8)14/h4-5,7,16H,3,6H2,1-2H3
InChIKeyGMWHKHHVSCCSGM-UHFFFAOYSA-N
XLogP3.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.60
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromo-2-chlorophenyl)-4-ethyl-3-hydroxyhexan-2-one
CID 103458580
1-(4-chloro-3-fluorophenyl)-3-hydroxy-3-methylpentan-2-one
CID 107884147
4-amino-1-(4-bromo-2-chlorophenyl)hexan-2-one
CID 116609050
N-[(4-bromo-2-chlorophenyl)methyl]propanamide
CID 67191892
3-[(4-bromo-2-chlorophenyl)methylamino]-2,2,3-trimethylbutanoic acid
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2-(4-bromo-2-chlorophenyl)-1-(2,4,6-trimethylphenyl)ethanone
CID 115801958
1-(4-bromo-2-chlorophenyl)-4-(methylamino)butan-2-one
CID 116561127
N-[(4-bromo-2-chlorophenyl)methyl]-4-tert-butylbenzamide
CID 171934642
4-bromo-2-chloro-1-(3-methylbut-2-enyl)benzene
CID 118166664
3-amino-1-(4-bromo-2-fluorophenyl)-3-methylbutan-2-one
CID 116560259
3-(5-bromo-2-chlorophenyl)-2,2-dimethylpropanoic acid
CID 117471072
1-(2-chloro-4-methylphenyl)-3-ethoxy-3-ethylpentan-2-one
CID 106867133

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-hydroxy-3-methylpentan-2-one?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-hydroxy-3-methylpentan-2-one (CID 103446834) is 1-(4-bromo-2-chlorophenyl)-3-hydroxy-3-methylpentan-2-one.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-3-hydroxy-3-methylpentan-2-one?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-3-hydroxy-3-methylpentan-2-one is CCC(C)(O)C(=O)Cc1ccc(Br)cc1Cl.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-3-hydroxy-3-methylpentan-2-one?
The InChIKey is GMWHKHHVSCCSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClO2/c1-3-12(2,16)11(15)6-8-4-5-9(13)7-10(8)14/h4-5,7,16H,3,6H2,1-2H3.
What are the key properties of 1-(4-bromo-2-chlorophenyl)-3-hydroxy-3-methylpentan-2-one?
1-(4-bromo-2-chlorophenyl)-3-hydroxy-3-methylpentan-2-one has a molecular weight of 305.60 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)-3-hydroxy-3-methylpentan-2-one is sourced from PubChem (CID 103446834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).