2-bromo-1-(5-bromo-2-fluorophenyl)-4,4-dimethylpentan-3-one

C13H15Br2FO — CID 62394652

IUPAC2-bromo-1-(5-bromo-2-fluorophenyl)-4,4-dimethylpentan-3-one
SMILESCC(C)(C)C(=O)C(Br)Cc1cc(Br)ccc1F
InChIInChI=1S/C13H15Br2FO/c1-13(2,3)12(17)10(15)7-8-6-9(14)4-5-11(8)16/h4-6,10H,7H2,1-3H3
InChIKeyZYRMQLPPYXRARV-UHFFFAOYSA-N
MW366.07 g/mol
LogP4.51
Rot. Bonds3

About 2-bromo-1-(5-bromo-2-fluorophenyl)-4,4-dimethylpentan-3-one

2-bromo-1-(5-bromo-2-fluorophenyl)-4,4-dimethylpentan-3-one (PubChem CID 62394652) has the molecular formula C13H15Br2FO and a molecular weight of 366.07 g/mol. Its IUPAC name is 2-bromo-1-(5-bromo-2-fluorophenyl)-4,4-dimethylpentan-3-one.

Molecular Properties

Compound Name2-bromo-1-(5-bromo-2-fluorophenyl)-4,4-dimethylpentan-3-one
PubChem CID62394652
Molecular FormulaC13H15Br2FO
Molecular Weight366.07 g/mol
Exact Mass363.95
IUPAC Name2-bromo-1-(5-bromo-2-fluorophenyl)-4,4-dimethylpentan-3-one
SMILESCC(C)(C)C(=O)C(Br)Cc1cc(Br)ccc1F
InChIInChI=1S/C13H15Br2FO/c1-13(2,3)12(17)10(15)7-8-6-9(14)4-5-11(8)16/h4-6,10H,7H2,1-3H3
InChIKeyZYRMQLPPYXRARV-UHFFFAOYSA-N
XLogP4.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.07
LogP ≤ 54.51
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-bromo-1-(2-fluorophenyl)-4,4-dimethylpentan-3-one
CID 62393729
ethyl 2-bromo-3-(5-bromo-2-fluorophenyl)propanoate
CID 83197556
2-bromo-1-(2-fluoro-4-methylphenyl)-4,4-dimethylpentan-3-one
CID 55071639
4-(5-bromo-2-fluorophenyl)-3-methylbutan-2-one
CID 60996788
2-bromo-1-(2,4-dichlorophenyl)-4,4-dimethylpentan-3-one
CID 13034852
2-bromo-1-[4-chloro-2-(trifluoromethyl)phenyl]-4,4-dimethylpentan-3-one
CID 63489757
1-(5-bromo-2-fluorophenyl)-3-(dimethylamino)-3-methylbutan-2-ol
CID 79047998
1-(5-bromo-2-fluorophenyl)-3-methylbutan-2-ol
CID 62608389
2-(5-bromo-2-fluorophenyl)-1-(4-tert-butylphenyl)ethanol
CID 65151121
4-bromo-2-ethyl-1-fluorobenzene
CID 22641025
1-(5-bromo-2-fluorophenyl)-3-(dimethylamino)-3-methylpentan-2-ol
CID 79062858
1-(5-bromo-2-fluorophenyl)-2-methylheptan-4-one
CID 83933876

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(5-bromo-2-fluorophenyl)-4,4-dimethylpentan-3-one?
The IUPAC name of 2-bromo-1-(5-bromo-2-fluorophenyl)-4,4-dimethylpentan-3-one (CID 62394652) is 2-bromo-1-(5-bromo-2-fluorophenyl)-4,4-dimethylpentan-3-one.
What is the SMILES notation for 2-bromo-1-(5-bromo-2-fluorophenyl)-4,4-dimethylpentan-3-one?
The canonical SMILES for 2-bromo-1-(5-bromo-2-fluorophenyl)-4,4-dimethylpentan-3-one is CC(C)(C)C(=O)C(Br)Cc1cc(Br)ccc1F.
What is the InChIKey of 2-bromo-1-(5-bromo-2-fluorophenyl)-4,4-dimethylpentan-3-one?
The InChIKey is ZYRMQLPPYXRARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2FO/c1-13(2,3)12(17)10(15)7-8-6-9(14)4-5-11(8)16/h4-6,10H,7H2,1-3H3.
What are the key properties of 2-bromo-1-(5-bromo-2-fluorophenyl)-4,4-dimethylpentan-3-one?
2-bromo-1-(5-bromo-2-fluorophenyl)-4,4-dimethylpentan-3-one has a molecular weight of 366.07 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(5-bromo-2-fluorophenyl)-4,4-dimethylpentan-3-one is sourced from PubChem (CID 62394652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).