4-amino-1-(4-bromo-2-chlorophenyl)hexan-2-one

C12H15BrClNO — CID 116609050

IUPAC4-amino-1-(4-bromo-2-chlorophenyl)hexan-2-one
SMILESCCC(N)CC(=O)Cc1ccc(Br)cc1Cl
InChIInChI=1S/C12H15BrClNO/c1-2-10(15)7-11(16)5-8-3-4-9(13)6-12(8)14/h3-4,6,10H,2,5,7,15H2,1H3
InChIKeyPCOQUVRATUAYBD-UHFFFAOYSA-N
MW304.61 g/mol
LogP3.34
Rot. Bonds5

About 4-amino-1-(4-bromo-2-chlorophenyl)hexan-2-one

4-amino-1-(4-bromo-2-chlorophenyl)hexan-2-one (PubChem CID 116609050) has the molecular formula C12H15BrClNO and a molecular weight of 304.61 g/mol. Its IUPAC name is 4-amino-1-(4-bromo-2-chlorophenyl)hexan-2-one.

Molecular Properties

Compound Name4-amino-1-(4-bromo-2-chlorophenyl)hexan-2-one
PubChem CID116609050
Molecular FormulaC12H15BrClNO
Molecular Weight304.61 g/mol
Exact Mass303.00
IUPAC Name4-amino-1-(4-bromo-2-chlorophenyl)hexan-2-one
SMILESCCC(N)CC(=O)Cc1ccc(Br)cc1Cl
InChIInChI=1S/C12H15BrClNO/c1-2-10(15)7-11(16)5-8-3-4-9(13)6-12(8)14/h3-4,6,10H,2,5,7,15H2,1H3
InChIKeyPCOQUVRATUAYBD-UHFFFAOYSA-N
XLogP3.34
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.61
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-1-(4-chloro-2-fluorophenyl)hexan-2-one
CID 114863569
1-(4-bromo-2-chlorophenyl)-4-ethyl-3-hydroxyhexan-2-one
CID 103458580
7-amino-1-(4-bromo-2-chlorophenyl)-5-methylheptan-2-one
CID 116581614
4-amino-1-(5-chloro-2-fluorophenyl)hexan-2-one
CID 103052461
1-(4-bromo-2-chlorophenyl)-4-(methylamino)butan-2-one
CID 116561127
1-(2-chloro-4-methylphenyl)-4,5,5-trimethylhexan-2-one
CID 106865329
ethyl (4R)-4-amino-5-(4-bromo-2-chlorophenyl)-2-hydroxypentanoate
CID 126659777
1-(2,4-dichlorophenyl)-4,5,5-trimethylhexan-2-one
CID 114967176
1-(4-bromo-2-chlorophenyl)-3-hydroxy-3-methylpentan-2-one
CID 103446834
ethyl 3-(4-bromo-2-chlorophenyl)-2-chloropropanoate
CID 83195199
4-amino-1-(3-chlorophenyl)hexan-2-one
CID 116609053
ethyl (2R,4R)-4-amino-5-(4-bromo-2-chlorophenyl)-2-hydroxy-3-oxopentanoate
CID 135215437

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(4-bromo-2-chlorophenyl)hexan-2-one?
The IUPAC name of 4-amino-1-(4-bromo-2-chlorophenyl)hexan-2-one (CID 116609050) is 4-amino-1-(4-bromo-2-chlorophenyl)hexan-2-one.
What is the SMILES notation for 4-amino-1-(4-bromo-2-chlorophenyl)hexan-2-one?
The canonical SMILES for 4-amino-1-(4-bromo-2-chlorophenyl)hexan-2-one is CCC(N)CC(=O)Cc1ccc(Br)cc1Cl.
What is the InChIKey of 4-amino-1-(4-bromo-2-chlorophenyl)hexan-2-one?
The InChIKey is PCOQUVRATUAYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNO/c1-2-10(15)7-11(16)5-8-3-4-9(13)6-12(8)14/h3-4,6,10H,2,5,7,15H2,1H3.
What are the key properties of 4-amino-1-(4-bromo-2-chlorophenyl)hexan-2-one?
4-amino-1-(4-bromo-2-chlorophenyl)hexan-2-one has a molecular weight of 304.61 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(4-bromo-2-chlorophenyl)hexan-2-one is sourced from PubChem (CID 116609050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).