2,3-dibromo-1-(4-bromo-2-fluorophenyl)propan-1-one

C9H6Br3FO — CID 130137047

IUPAC2,3-dibromo-1-(4-bromo-2-fluorophenyl)propan-1-one
SMILESO=C(c1ccc(Br)cc1F)C(Br)CBr
InChIInChI=1S/C9H6Br3FO/c10-4-7(12)9(14)6-2-1-5(11)3-8(6)13/h1-3,7H,4H2
InChIKeyYCYMQMMBWMSYBH-UHFFFAOYSA-N
MW388.86 g/mol
LogP3.93
Rot. Bonds3

About 2,3-dibromo-1-(4-bromo-2-fluorophenyl)propan-1-one

2,3-dibromo-1-(4-bromo-2-fluorophenyl)propan-1-one (PubChem CID 130137047) has the molecular formula C9H6Br3FO and a molecular weight of 388.86 g/mol. Its IUPAC name is 2,3-dibromo-1-(4-bromo-2-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name2,3-dibromo-1-(4-bromo-2-fluorophenyl)propan-1-one
PubChem CID130137047
Molecular FormulaC9H6Br3FO
Molecular Weight388.86 g/mol
Exact Mass385.80
IUPAC Name2,3-dibromo-1-(4-bromo-2-fluorophenyl)propan-1-one
SMILESO=C(c1ccc(Br)cc1F)C(Br)CBr
InChIInChI=1S/C9H6Br3FO/c10-4-7(12)9(14)6-2-1-5(11)3-8(6)13/h1-3,7H,4H2
InChIKeyYCYMQMMBWMSYBH-UHFFFAOYSA-N
XLogP3.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.86
LogP ≤ 53.93
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

2,3-dibromo-1-(2,4-difluorophenyl)propan-1-one
CID 130136876
2,3-dibromo-1-[4-bromo-2-(trifluoromethoxy)phenyl]propan-1-one
CID 146011302
1-(4-bromo-2-fluorophenyl)-2-chloro-2-(4-fluorophenyl)ethanone
CID 81242883
2-bromo-3-(4-bromo-2-fluorophenyl)propanamide
CID 104513020
2-bromo-1-(4-bromo-2-fluorophenyl)-2,2-difluoroethanone
CID 130137043
1,2-bis(4-bromo-2-fluorophenyl)ethanone
CID 114905955
4-bromo-2-fluoro-N,N-bis(3-methylbutyl)benzamide
CID 63525644
3-(4-bromo-2-fluorophenyl)-3-oxopropanal
CID 82967650
4-bromo-N-(2,2-difluoroethyl)-2-fluorobenzamide
CID 79080028
1-(4-bromo-2-fluorophenyl)pent-3-yn-1-one
CID 114905951
4-bromo-2-fluoro-N-methyl-N-propylbenzamide
CID 43271494
4-bromo-2-fluoro-N-pentan-3-ylbenzamide
CID 24698331

Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-1-(4-bromo-2-fluorophenyl)propan-1-one?
The IUPAC name of 2,3-dibromo-1-(4-bromo-2-fluorophenyl)propan-1-one (CID 130137047) is 2,3-dibromo-1-(4-bromo-2-fluorophenyl)propan-1-one.
What is the SMILES notation for 2,3-dibromo-1-(4-bromo-2-fluorophenyl)propan-1-one?
The canonical SMILES for 2,3-dibromo-1-(4-bromo-2-fluorophenyl)propan-1-one is O=C(c1ccc(Br)cc1F)C(Br)CBr.
What is the InChIKey of 2,3-dibromo-1-(4-bromo-2-fluorophenyl)propan-1-one?
The InChIKey is YCYMQMMBWMSYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Br3FO/c10-4-7(12)9(14)6-2-1-5(11)3-8(6)13/h1-3,7H,4H2.
What are the key properties of 2,3-dibromo-1-(4-bromo-2-fluorophenyl)propan-1-one?
2,3-dibromo-1-(4-bromo-2-fluorophenyl)propan-1-one has a molecular weight of 388.86 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-1-(4-bromo-2-fluorophenyl)propan-1-one is sourced from PubChem (CID 130137047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).