2-bromo-1-(4-bromo-3-fluorophenyl)hexan-3-one

C12H13Br2FO — CID 65436247

IUPAC2-bromo-1-(4-bromo-3-fluorophenyl)hexan-3-one
SMILESCCCC(=O)C(Br)Cc1ccc(Br)c(F)c1
InChIInChI=1S/C12H13Br2FO/c1-2-3-12(16)10(14)6-8-4-5-9(13)11(15)7-8/h4-5,7,10H,2-3,6H2,1H3
InChIKeyUKPBAFBSLOZAGB-UHFFFAOYSA-N
MW352.04 g/mol
LogP4.26
Rot. Bonds5

About 2-bromo-1-(4-bromo-3-fluorophenyl)hexan-3-one

2-bromo-1-(4-bromo-3-fluorophenyl)hexan-3-one (PubChem CID 65436247) has the molecular formula C12H13Br2FO and a molecular weight of 352.04 g/mol. Its IUPAC name is 2-bromo-1-(4-bromo-3-fluorophenyl)hexan-3-one.

Molecular Properties

Compound Name2-bromo-1-(4-bromo-3-fluorophenyl)hexan-3-one
PubChem CID65436247
Molecular FormulaC12H13Br2FO
Molecular Weight352.04 g/mol
Exact Mass349.93
IUPAC Name2-bromo-1-(4-bromo-3-fluorophenyl)hexan-3-one
SMILESCCCC(=O)C(Br)Cc1ccc(Br)c(F)c1
InChIInChI=1S/C12H13Br2FO/c1-2-3-12(16)10(14)6-8-4-5-9(13)11(15)7-8/h4-5,7,10H,2-3,6H2,1H3
InChIKeyUKPBAFBSLOZAGB-UHFFFAOYSA-N
XLogP4.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.04
LogP ≤ 54.26
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-bromo-4-(4-bromo-3-fluorophenyl)butan-2-one
CID 65436244
2-bromo-1-[3-bromo-4-(trifluoromethoxy)phenyl]hexan-3-one
CID 107336755
2-bromo-1-(3,5-difluorophenyl)hexan-3-one
CID 62393901
2-bromo-1-(3,4-dichlorophenyl)hexan-3-one
CID 62394460
2-bromo-3-(4-bromo-3-fluorophenyl)-1-cyclopropylpropan-1-one
CID 65436242
2-bromo-1-(2,5-difluorophenyl)hexan-3-one
CID 62395008
2-bromo-1-[2-bromo-5-(trifluoromethyl)phenyl]hexan-3-one
CID 114043605
2-bromo-1-(2-bromo-6-chloro-4-fluorophenyl)hexan-3-one
CID 107616979
3-[(4-bromo-3-fluorophenyl)methylamino]-N-ethylpropanamide
CID 113409631
3-amino-N-[(4-bromo-3-fluorophenyl)methyl]propanamide
CID 119307685
ethyl 2-bromo-2-(4-bromo-3-fluorophenyl)acetate
CID 166470674
1-bromo-4-(2,2-dimethylpropyl)-2-fluorobenzene
CID 168841969

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-bromo-3-fluorophenyl)hexan-3-one?
The IUPAC name of 2-bromo-1-(4-bromo-3-fluorophenyl)hexan-3-one (CID 65436247) is 2-bromo-1-(4-bromo-3-fluorophenyl)hexan-3-one.
What is the SMILES notation for 2-bromo-1-(4-bromo-3-fluorophenyl)hexan-3-one?
The canonical SMILES for 2-bromo-1-(4-bromo-3-fluorophenyl)hexan-3-one is CCCC(=O)C(Br)Cc1ccc(Br)c(F)c1.
What is the InChIKey of 2-bromo-1-(4-bromo-3-fluorophenyl)hexan-3-one?
The InChIKey is UKPBAFBSLOZAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2FO/c1-2-3-12(16)10(14)6-8-4-5-9(13)11(15)7-8/h4-5,7,10H,2-3,6H2,1H3.
What are the key properties of 2-bromo-1-(4-bromo-3-fluorophenyl)hexan-3-one?
2-bromo-1-(4-bromo-3-fluorophenyl)hexan-3-one has a molecular weight of 352.04 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-bromo-3-fluorophenyl)hexan-3-one is sourced from PubChem (CID 65436247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).