2-bromo-1-(3,4-dichlorophenyl)hexan-3-one

C12H13BrCl2O — CID 62394460

IUPAC2-bromo-1-(3,4-dichlorophenyl)hexan-3-one
SMILESCCCC(=O)C(Br)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H13BrCl2O/c1-2-3-12(16)9(13)6-8-4-5-10(14)11(15)7-8/h4-5,7,9H,2-3,6H2,1H3
InChIKeyBFSFFWCPNQTJJF-UHFFFAOYSA-N
MW324.05 g/mol
LogP4.67
Rot. Bonds5

About 2-bromo-1-(3,4-dichlorophenyl)hexan-3-one

2-bromo-1-(3,4-dichlorophenyl)hexan-3-one (PubChem CID 62394460) has the molecular formula C12H13BrCl2O and a molecular weight of 324.05 g/mol. Its IUPAC name is 2-bromo-1-(3,4-dichlorophenyl)hexan-3-one.

Molecular Properties

Compound Name2-bromo-1-(3,4-dichlorophenyl)hexan-3-one
PubChem CID62394460
Molecular FormulaC12H13BrCl2O
Molecular Weight324.05 g/mol
Exact Mass321.95
IUPAC Name2-bromo-1-(3,4-dichlorophenyl)hexan-3-one
SMILESCCCC(=O)C(Br)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H13BrCl2O/c1-2-3-12(16)9(13)6-8-4-5-10(14)11(15)7-8/h4-5,7,9H,2-3,6H2,1H3
InChIKeyBFSFFWCPNQTJJF-UHFFFAOYSA-N
XLogP4.67
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 ≤ 54.67
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

ethyl (2S)-2-amino-3-(3,4-dichlorophenyl)propanoate
CID 11043551
2-[(3,4-dichlorophenyl)methyl]propanedioic acid
CID 69044923
4-(2-bromo-3-methylhexyl)-1,2-dichlorobenzene
CID 63529922
2-bromo-1-(2-chloro-6-methylphenyl)hexan-3-one
CID 66248813
4-(2-bromo-3-methylpentyl)-1,2-dichlorobenzene
CID 63529593
1-(3,4-dichlorophenyl)-3-hydroxyhexan-2-one
CID 103453814
1,5-bis(3,4-dichlorophenyl)pentan-3-one
CID 70057291
2-[(3,4-dichlorophenyl)methyl]pentan-1-ol
CID 66060036
2-bromo-1-(2-bromo-6-chloro-4-fluorophenyl)hexan-3-one
CID 107616979
N-[(3,4-dichlorophenyl)methyl]pentanamide
CID 3343442
(2S)-2-butoxy-3-(3,4-dichlorophenyl)propanoic acid
CID 100540443
1-(3,4-dichlorophenyl)-3-(4-ethylphenyl)propan-2-ol
CID 63410727

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(3,4-dichlorophenyl)hexan-3-one?
The IUPAC name of 2-bromo-1-(3,4-dichlorophenyl)hexan-3-one (CID 62394460) is 2-bromo-1-(3,4-dichlorophenyl)hexan-3-one.
What is the SMILES notation for 2-bromo-1-(3,4-dichlorophenyl)hexan-3-one?
The canonical SMILES for 2-bromo-1-(3,4-dichlorophenyl)hexan-3-one is CCCC(=O)C(Br)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-bromo-1-(3,4-dichlorophenyl)hexan-3-one?
The InChIKey is BFSFFWCPNQTJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrCl2O/c1-2-3-12(16)9(13)6-8-4-5-10(14)11(15)7-8/h4-5,7,9H,2-3,6H2,1H3.
What are the key properties of 2-bromo-1-(3,4-dichlorophenyl)hexan-3-one?
2-bromo-1-(3,4-dichlorophenyl)hexan-3-one has a molecular weight of 324.05 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3,4-dichlorophenyl)hexan-3-one is sourced from PubChem (CID 62394460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).