3-[(4-bromo-2-chlorophenyl)methyl]-5-chloropentan-2-one

C12H13BrCl2O — CID 103344232

IUPAC3-[(4-bromo-2-chlorophenyl)methyl]-5-chloropentan-2-one
SMILESCC(=O)C(CCCl)Cc1ccc(Br)cc1Cl
InChIInChI=1S/C12H13BrCl2O/c1-8(16)9(4-5-14)6-10-2-3-11(13)7-12(10)15/h2-3,7,9H,4-6H2,1H3
InChIKeyZFTSBRQJXNHXBJ-UHFFFAOYSA-N
MW324.05 g/mol
LogP4.48
Rot. Bonds5

About 3-[(4-bromo-2-chlorophenyl)methyl]-5-chloropentan-2-one

3-[(4-bromo-2-chlorophenyl)methyl]-5-chloropentan-2-one (PubChem CID 103344232) has the molecular formula C12H13BrCl2O and a molecular weight of 324.05 g/mol. Its IUPAC name is 3-[(4-bromo-2-chlorophenyl)methyl]-5-chloropentan-2-one.

Molecular Properties

Compound Name3-[(4-bromo-2-chlorophenyl)methyl]-5-chloropentan-2-one
PubChem CID103344232
Molecular FormulaC12H13BrCl2O
Molecular Weight324.05 g/mol
Exact Mass321.95
IUPAC Name3-[(4-bromo-2-chlorophenyl)methyl]-5-chloropentan-2-one
SMILESCC(=O)C(CCCl)Cc1ccc(Br)cc1Cl
InChIInChI=1S/C12H13BrCl2O/c1-8(16)9(4-5-14)6-10-2-3-11(13)7-12(10)15/h2-3,7,9H,4-6H2,1H3
InChIKeyZFTSBRQJXNHXBJ-UHFFFAOYSA-N
XLogP4.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.05
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-bromo-2-methoxyphenyl)methyl]-5-chloropentan-2-one
CID 103344108
5-chloro-3-[(3-chloro-4-pyridinyl)methyl]pentan-2-one
CID 103344218
5-chloro-3-[(2,6-dichlorophenyl)methyl]pentan-2-one
CID 103344124
4-bromo-2-chloro-1-(2-chloropropyl)benzene
CID 130480423
ethyl 3-(4-bromo-2-chlorophenyl)-2-chloropropanoate
CID 83195199
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-(4-bromo-2-chlorophenyl)-3,5-dimethylhexan-2-ol
CID 114200534
ethyl (2R,4R)-4-amino-5-(4-bromo-2-chlorophenyl)-2-hydroxy-3-oxopentanoate
CID 135215437
1-(4-bromo-2-chlorophenyl)-3,4,4-trimethylpentan-2-ol
CID 114270641
ethyl (4R)-4-amino-5-(4-bromo-2-chlorophenyl)-2-hydroxypentanoate
CID 126659777
2-amino-N-[(4-bromo-2-chlorophenyl)methyl]pentanamide;hydrochloride
CID 119306106

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-chlorophenyl)methyl]-5-chloropentan-2-one?
The IUPAC name of 3-[(4-bromo-2-chlorophenyl)methyl]-5-chloropentan-2-one (CID 103344232) is 3-[(4-bromo-2-chlorophenyl)methyl]-5-chloropentan-2-one.
What is the SMILES notation for 3-[(4-bromo-2-chlorophenyl)methyl]-5-chloropentan-2-one?
The canonical SMILES for 3-[(4-bromo-2-chlorophenyl)methyl]-5-chloropentan-2-one is CC(=O)C(CCCl)Cc1ccc(Br)cc1Cl.
What is the InChIKey of 3-[(4-bromo-2-chlorophenyl)methyl]-5-chloropentan-2-one?
The InChIKey is ZFTSBRQJXNHXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrCl2O/c1-8(16)9(4-5-14)6-10-2-3-11(13)7-12(10)15/h2-3,7,9H,4-6H2,1H3.
What are the key properties of 3-[(4-bromo-2-chlorophenyl)methyl]-5-chloropentan-2-one?
3-[(4-bromo-2-chlorophenyl)methyl]-5-chloropentan-2-one has a molecular weight of 324.05 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-chlorophenyl)methyl]-5-chloropentan-2-one is sourced from PubChem (CID 103344232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).