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

C11H9Br2F3O2 — CID 107336752

IUPAC3-bromo-4-[3-bromo-4-(trifluoromethoxy)phenyl]butan-2-one
SMILESCC(=O)C(Br)Cc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C11H9Br2F3O2/c1-6(17)8(12)4-7-2-3-10(9(13)5-7)18-11(14,15)16/h2-3,5,8H,4H2,1H3
InChIKeyZDQZAYXHOSMKMQ-UHFFFAOYSA-N
MW389.99 g/mol
LogP4.24
Rot. Bonds4

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

3-bromo-4-[3-bromo-4-(trifluoromethoxy)phenyl]butan-2-one (PubChem CID 107336752) has the molecular formula C11H9Br2F3O2 and a molecular weight of 389.99 g/mol. Its IUPAC name is 3-bromo-4-[3-bromo-4-(trifluoromethoxy)phenyl]butan-2-one.

Molecular Properties

Compound Name3-bromo-4-[3-bromo-4-(trifluoromethoxy)phenyl]butan-2-one
PubChem CID107336752
Molecular FormulaC11H9Br2F3O2
Molecular Weight389.99 g/mol
Exact Mass387.89
IUPAC Name3-bromo-4-[3-bromo-4-(trifluoromethoxy)phenyl]butan-2-one
SMILESCC(=O)C(Br)Cc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C11H9Br2F3O2/c1-6(17)8(12)4-7-2-3-10(9(13)5-7)18-11(14,15)16/h2-3,5,8H,4H2,1H3
InChIKeyZDQZAYXHOSMKMQ-UHFFFAOYSA-N
XLogP4.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.99
LogP ≤ 54.24
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

2-bromo-1-[3-bromo-4-(trifluoromethoxy)phenyl]hexan-3-one
CID 107336755
(3S)-3-amino-4-[3-bromo-4-(trihydroxymethoxy)phenyl]butan-2-one
CID 90194120
1-bromo-1-[5-(bromomethyl)-2-(trifluoromethoxy)phenyl]propan-2-one
CID 134616002
3-bromo-4-(4-bromo-3-fluorophenyl)butan-2-one
CID 65436244
3-[3-bromo-4-(trifluoromethoxy)phenyl]propanal
CID 134621760
2-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]ethanol
CID 107342223
2-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]-N-ethylpropanamide
CID 107342252
N-[3-bromo-4-(trifluoromethoxy)phenyl]-2-methylprop-2-enamide
CID 175097026
2-[[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]methyl]-2-ethylbutanoic acid
CID 122128411
2-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1,1-dimethylhydrazine
CID 107342453
2-bromo-4-[(E)-3-methoxyprop-2-enyl]-1-(trifluoromethoxy)benzene
CID 176990478
4-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]butan-1-ol
CID 107342549

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[3-bromo-4-(trifluoromethoxy)phenyl]butan-2-one?
The IUPAC name of 3-bromo-4-[3-bromo-4-(trifluoromethoxy)phenyl]butan-2-one (CID 107336752) is 3-bromo-4-[3-bromo-4-(trifluoromethoxy)phenyl]butan-2-one.
What is the SMILES notation for 3-bromo-4-[3-bromo-4-(trifluoromethoxy)phenyl]butan-2-one?
The canonical SMILES for 3-bromo-4-[3-bromo-4-(trifluoromethoxy)phenyl]butan-2-one is CC(=O)C(Br)Cc1ccc(OC(F)(F)F)c(Br)c1.
What is the InChIKey of 3-bromo-4-[3-bromo-4-(trifluoromethoxy)phenyl]butan-2-one?
The InChIKey is ZDQZAYXHOSMKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Br2F3O2/c1-6(17)8(12)4-7-2-3-10(9(13)5-7)18-11(14,15)16/h2-3,5,8H,4H2,1H3.
What are the key properties of 3-bromo-4-[3-bromo-4-(trifluoromethoxy)phenyl]butan-2-one?
3-bromo-4-[3-bromo-4-(trifluoromethoxy)phenyl]butan-2-one has a molecular weight of 389.99 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[3-bromo-4-(trifluoromethoxy)phenyl]butan-2-one is sourced from PubChem (CID 107336752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).