2-bromo-1-[3-bromo-4-(trifluoromethoxy)phenyl]hexan-3-one

C13H13Br2F3O2 — CID 107336755

IUPAC2-bromo-1-[3-bromo-4-(trifluoromethoxy)phenyl]hexan-3-one
SMILESCCCC(=O)C(Br)Cc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C13H13Br2F3O2/c1-2-3-11(19)9(14)6-8-4-5-12(10(15)7-8)20-13(16,17)18/h4-5,7,9H,2-3,6H2,1H3
InChIKeyFTCUGKHJBRUSEG-UHFFFAOYSA-N
MW418.05 g/mol
LogP5.02
Rot. Bonds6

About 2-bromo-1-[3-bromo-4-(trifluoromethoxy)phenyl]hexan-3-one

2-bromo-1-[3-bromo-4-(trifluoromethoxy)phenyl]hexan-3-one (PubChem CID 107336755) has the molecular formula C13H13Br2F3O2 and a molecular weight of 418.05 g/mol. Its IUPAC name is 2-bromo-1-[3-bromo-4-(trifluoromethoxy)phenyl]hexan-3-one.

Molecular Properties

Compound Name2-bromo-1-[3-bromo-4-(trifluoromethoxy)phenyl]hexan-3-one
PubChem CID107336755
Molecular FormulaC13H13Br2F3O2
Molecular Weight418.05 g/mol
Exact Mass415.92
IUPAC Name2-bromo-1-[3-bromo-4-(trifluoromethoxy)phenyl]hexan-3-one
SMILESCCCC(=O)C(Br)Cc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C13H13Br2F3O2/c1-2-3-11(19)9(14)6-8-4-5-12(10(15)7-8)20-13(16,17)18/h4-5,7,9H,2-3,6H2,1H3
InChIKeyFTCUGKHJBRUSEG-UHFFFAOYSA-N
XLogP5.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.05
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-[3-bromo-4-(trifluoromethoxy)phenyl]butan-2-one
CID 107336752
2-bromo-1-(4-bromo-3-fluorophenyl)hexan-3-one
CID 65436247
2-bromo-1-(3,4-dichlorophenyl)hexan-3-one
CID 62394460
2-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]-N-ethylpropanamide
CID 107342252
2-bromo-1-[2-bromo-5-(trifluoromethyl)phenyl]hexan-3-one
CID 114043605
2-[[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]methyl]-2-ethylbutanoic acid
CID 122128411
3-[3-bromo-4-(trifluoromethoxy)phenyl]propanal
CID 134621760
2-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]ethanol
CID 107342223
2-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid
CID 102714206
N'-[3-bromo-4-(trifluoromethoxy)phenyl]butanimidamide
CID 107336773
(3S)-3-amino-4-[3-bromo-4-(trihydroxymethoxy)phenyl]butan-2-one
CID 90194120
2-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1,1-dimethylhydrazine
CID 107342453

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[3-bromo-4-(trifluoromethoxy)phenyl]hexan-3-one?
The IUPAC name of 2-bromo-1-[3-bromo-4-(trifluoromethoxy)phenyl]hexan-3-one (CID 107336755) is 2-bromo-1-[3-bromo-4-(trifluoromethoxy)phenyl]hexan-3-one.
What is the SMILES notation for 2-bromo-1-[3-bromo-4-(trifluoromethoxy)phenyl]hexan-3-one?
The canonical SMILES for 2-bromo-1-[3-bromo-4-(trifluoromethoxy)phenyl]hexan-3-one is CCCC(=O)C(Br)Cc1ccc(OC(F)(F)F)c(Br)c1.
What is the InChIKey of 2-bromo-1-[3-bromo-4-(trifluoromethoxy)phenyl]hexan-3-one?
The InChIKey is FTCUGKHJBRUSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br2F3O2/c1-2-3-11(19)9(14)6-8-4-5-12(10(15)7-8)20-13(16,17)18/h4-5,7,9H,2-3,6H2,1H3.
What are the key properties of 2-bromo-1-[3-bromo-4-(trifluoromethoxy)phenyl]hexan-3-one?
2-bromo-1-[3-bromo-4-(trifluoromethoxy)phenyl]hexan-3-one has a molecular weight of 418.05 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[3-bromo-4-(trifluoromethoxy)phenyl]hexan-3-one is sourced from PubChem (CID 107336755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).