2-bromo-1-(2-bromo-4,6-difluorophenyl)-4-methylpentan-3-one

C12H12Br2F2O — CID 62395712

IUPAC2-bromo-1-(2-bromo-4,6-difluorophenyl)-4-methylpentan-3-one
SMILESCC(C)C(=O)C(Br)Cc1c(F)cc(F)cc1Br
InChIInChI=1S/C12H12Br2F2O/c1-6(2)12(17)10(14)5-8-9(13)3-7(15)4-11(8)16/h3-4,6,10H,5H2,1-2H3
InChIKeyBNMGMBUHLMWXNR-UHFFFAOYSA-N
MW370.03 g/mol
LogP4.26
Rot. Bonds4

About 2-bromo-1-(2-bromo-4,6-difluorophenyl)-4-methylpentan-3-one

2-bromo-1-(2-bromo-4,6-difluorophenyl)-4-methylpentan-3-one (PubChem CID 62395712) has the molecular formula C12H12Br2F2O and a molecular weight of 370.03 g/mol. Its IUPAC name is 2-bromo-1-(2-bromo-4,6-difluorophenyl)-4-methylpentan-3-one.

Molecular Properties

Compound Name2-bromo-1-(2-bromo-4,6-difluorophenyl)-4-methylpentan-3-one
PubChem CID62395712
Molecular FormulaC12H12Br2F2O
Molecular Weight370.03 g/mol
Exact Mass367.92
IUPAC Name2-bromo-1-(2-bromo-4,6-difluorophenyl)-4-methylpentan-3-one
SMILESCC(C)C(=O)C(Br)Cc1c(F)cc(F)cc1Br
InChIInChI=1S/C12H12Br2F2O/c1-6(2)12(17)10(14)5-8-9(13)3-7(15)4-11(8)16/h3-4,6,10H,5H2,1-2H3
InChIKeyBNMGMBUHLMWXNR-UHFFFAOYSA-N
XLogP4.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.03
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

2-bromo-1-(2-bromo-4,6-difluorophenyl)pentan-3-one
CID 62395711
ethyl 2-bromo-3-(2-bromo-4,6-difluorophenyl)propanoate
CID 83197948
2-bromo-1-(4-bromo-2,5-difluorophenyl)-4-methylpentan-3-one
CID 107616973
2-bromo-3-(2-bromo-4,6-difluorophenyl)-1-cyclopropylpropan-1-one
CID 62395713
methyl 2-(2-bromo-4,6-difluorophenyl)acetate
CID 130729909
2-bromo-1-(4-fluoro-2-methylphenyl)-4-methylpentan-3-one
CID 62393913
2-bromo-1-(3-fluoro-4-methylphenyl)-4-methylpentan-3-one
CID 62394983
2-bromo-3-(2-bromo-6-chloro-4-fluorophenyl)propanamide
CID 107616981
2-bromo-1-(2-bromo-6-chloro-4-fluorophenyl)hexan-3-one
CID 107616979
2-bromo-N-(2-bromo-4,6-difluorophenyl)butanamide
CID 62854822
1-bromo-2-(1-bromoethyl)-3,5-difluorobenzene
CID 156856263
1-(2-bromo-6-ethyl-4-fluorophenyl)-2-methylpropan-1-one
CID 167085675

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2-bromo-4,6-difluorophenyl)-4-methylpentan-3-one?
The IUPAC name of 2-bromo-1-(2-bromo-4,6-difluorophenyl)-4-methylpentan-3-one (CID 62395712) is 2-bromo-1-(2-bromo-4,6-difluorophenyl)-4-methylpentan-3-one.
What is the SMILES notation for 2-bromo-1-(2-bromo-4,6-difluorophenyl)-4-methylpentan-3-one?
The canonical SMILES for 2-bromo-1-(2-bromo-4,6-difluorophenyl)-4-methylpentan-3-one is CC(C)C(=O)C(Br)Cc1c(F)cc(F)cc1Br.
What is the InChIKey of 2-bromo-1-(2-bromo-4,6-difluorophenyl)-4-methylpentan-3-one?
The InChIKey is BNMGMBUHLMWXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br2F2O/c1-6(2)12(17)10(14)5-8-9(13)3-7(15)4-11(8)16/h3-4,6,10H,5H2,1-2H3.
What are the key properties of 2-bromo-1-(2-bromo-4,6-difluorophenyl)-4-methylpentan-3-one?
2-bromo-1-(2-bromo-4,6-difluorophenyl)-4-methylpentan-3-one has a molecular weight of 370.03 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2-bromo-4,6-difluorophenyl)-4-methylpentan-3-one is sourced from PubChem (CID 62395712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).