1-(4-bromo-2-chlorophenyl)-4-ethyl-3-hydroxyhexan-2-one

C14H18BrClO2 — CID 103458580

IUPAC1-(4-bromo-2-chlorophenyl)-4-ethyl-3-hydroxyhexan-2-one
SMILESCCC(CC)C(O)C(=O)Cc1ccc(Br)cc1Cl
InChIInChI=1S/C14H18BrClO2/c1-3-9(4-2)14(18)13(17)7-10-5-6-11(15)8-12(10)16/h5-6,8-9,14,18H,3-4,7H2,1-2H3
InChIKeyZHBRACRZZRATET-UHFFFAOYSA-N
MW333.65 g/mol
LogP4.01
Rot. Bonds6

About 1-(4-bromo-2-chlorophenyl)-4-ethyl-3-hydroxyhexan-2-one

1-(4-bromo-2-chlorophenyl)-4-ethyl-3-hydroxyhexan-2-one (PubChem CID 103458580) has the molecular formula C14H18BrClO2 and a molecular weight of 333.65 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-4-ethyl-3-hydroxyhexan-2-one.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-4-ethyl-3-hydroxyhexan-2-one
PubChem CID103458580
Molecular FormulaC14H18BrClO2
Molecular Weight333.65 g/mol
Exact Mass332.02
IUPAC Name1-(4-bromo-2-chlorophenyl)-4-ethyl-3-hydroxyhexan-2-one
SMILESCCC(CC)C(O)C(=O)Cc1ccc(Br)cc1Cl
InChIInChI=1S/C14H18BrClO2/c1-3-9(4-2)14(18)13(17)7-10-5-6-11(15)8-12(10)16/h5-6,8-9,14,18H,3-4,7H2,1-2H3
InChIKeyZHBRACRZZRATET-UHFFFAOYSA-N
XLogP4.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.65
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromophenyl)-4-ethyl-3-hydroxyhexan-2-one
CID 103458379
1-(2-bromo-4-fluorophenyl)-4-ethyl-3-hydroxyhexan-2-one
CID 103458428
4-amino-1-(4-bromo-2-chlorophenyl)hexan-2-one
CID 116609050
1-(4-bromo-2-chlorophenyl)-3-hydroxy-3-methylpentan-2-one
CID 103446834
1-(2,4-dichlorophenyl)-3-hydroxy-4-methylpentan-2-one
CID 103455227
1-(3-bromo-2-chlorophenyl)-2-(4-bromo-2-chlorophenyl)ethanone
CID 115802017
N-[(4-bromo-2-chlorophenyl)methyl]propanamide
CID 67191892
ethyl 3-(4-bromo-2-chlorophenyl)-2-chloropropanoate
CID 83195199
ethyl (2R,4R)-4-amino-5-(4-bromo-2-chlorophenyl)-2-hydroxy-3-oxopentanoate
CID 135215437
1-(4-bromo-2-chlorophenyl)-4-(methylamino)butan-2-one
CID 116561127
2-(4-bromo-2-chlorophenyl)-1-(2,4,6-trimethylphenyl)ethanone
CID 115801958
ethyl (4R)-4-amino-5-(4-bromo-2-chlorophenyl)-2-hydroxypentanoate
CID 126659777

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-4-ethyl-3-hydroxyhexan-2-one?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-4-ethyl-3-hydroxyhexan-2-one (CID 103458580) is 1-(4-bromo-2-chlorophenyl)-4-ethyl-3-hydroxyhexan-2-one.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-4-ethyl-3-hydroxyhexan-2-one?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-4-ethyl-3-hydroxyhexan-2-one is CCC(CC)C(O)C(=O)Cc1ccc(Br)cc1Cl.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-4-ethyl-3-hydroxyhexan-2-one?
The InChIKey is ZHBRACRZZRATET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClO2/c1-3-9(4-2)14(18)13(17)7-10-5-6-11(15)8-12(10)16/h5-6,8-9,14,18H,3-4,7H2,1-2H3.
What are the key properties of 1-(4-bromo-2-chlorophenyl)-4-ethyl-3-hydroxyhexan-2-one?
1-(4-bromo-2-chlorophenyl)-4-ethyl-3-hydroxyhexan-2-one has a molecular weight of 333.65 g/mol, XLogP of 4.01, 6 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)-4-ethyl-3-hydroxyhexan-2-one is sourced from PubChem (CID 103458580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).