3-bromo-4-[3-bromo-5-(trifluoromethyl)phenyl]butan-2-one

C11H9Br2F3O — CID 65489655

IUPAC3-bromo-4-[3-bromo-5-(trifluoromethyl)phenyl]butan-2-one
SMILESCC(=O)C(Br)Cc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C11H9Br2F3O/c1-6(17)10(13)4-7-2-8(11(14,15)16)5-9(12)3-7/h2-3,5,10H,4H2,1H3
InChIKeyGKGSWQTUYJQUTO-UHFFFAOYSA-N
MW373.99 g/mol
LogP4.36
Rot. Bonds3

About 3-bromo-4-[3-bromo-5-(trifluoromethyl)phenyl]butan-2-one

3-bromo-4-[3-bromo-5-(trifluoromethyl)phenyl]butan-2-one (PubChem CID 65489655) has the molecular formula C11H9Br2F3O and a molecular weight of 373.99 g/mol. Its IUPAC name is 3-bromo-4-[3-bromo-5-(trifluoromethyl)phenyl]butan-2-one.

Molecular Properties

Compound Name3-bromo-4-[3-bromo-5-(trifluoromethyl)phenyl]butan-2-one
PubChem CID65489655
Molecular FormulaC11H9Br2F3O
Molecular Weight373.99 g/mol
Exact Mass371.90
IUPAC Name3-bromo-4-[3-bromo-5-(trifluoromethyl)phenyl]butan-2-one
SMILESCC(=O)C(Br)Cc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C11H9Br2F3O/c1-6(17)10(13)4-7-2-8(11(14,15)16)5-9(12)3-7/h2-3,5,10H,4H2,1H3
InChIKeyGKGSWQTUYJQUTO-UHFFFAOYSA-N
XLogP4.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.99
LogP ≤ 54.36
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-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylpentan-3-one
CID 65489263
3-bromo-4-[3-chloro-5-(trifluoromethyl)phenyl]butan-2-one
CID 116700838
methyl 3-[3-bromo-5-(trifluoromethyl)phenyl]-2-chloropropanoate
CID 83197622
3-[3-bromo-5-(trifluoromethyl)phenyl]-2-chloropropanal
CID 65489656
3-[3-bromo-5-(trifluoromethyl)phenyl]-2,2-difluoropropanoic acid
CID 162738241
1-bromo-3-[3-bromo-5-(trifluoromethyl)phenyl]propan-2-one
CID 134616516
3-[3-bromo-5-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880874
2-bromo-1-[3-chloro-5-(trifluoromethyl)phenyl]-4-methylpentan-3-one
CID 116700840
2-bromo-1-[3-chloro-5-(trifluoromethyl)phenyl]-4,4-dimethylpentan-3-one
CID 116700834
3-bromo-4-[3-bromo-4-(trifluoromethoxy)phenyl]butan-2-one
CID 107336752
(2R)-2-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 170082723
2-[3-bromo-5-(trifluoromethyl)phenyl]-N-methylethanamine
CID 117108110

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[3-bromo-5-(trifluoromethyl)phenyl]butan-2-one?
The IUPAC name of 3-bromo-4-[3-bromo-5-(trifluoromethyl)phenyl]butan-2-one (CID 65489655) is 3-bromo-4-[3-bromo-5-(trifluoromethyl)phenyl]butan-2-one.
What is the SMILES notation for 3-bromo-4-[3-bromo-5-(trifluoromethyl)phenyl]butan-2-one?
The canonical SMILES for 3-bromo-4-[3-bromo-5-(trifluoromethyl)phenyl]butan-2-one is CC(=O)C(Br)Cc1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of 3-bromo-4-[3-bromo-5-(trifluoromethyl)phenyl]butan-2-one?
The InChIKey is GKGSWQTUYJQUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Br2F3O/c1-6(17)10(13)4-7-2-8(11(14,15)16)5-9(12)3-7/h2-3,5,10H,4H2,1H3.
What are the key properties of 3-bromo-4-[3-bromo-5-(trifluoromethyl)phenyl]butan-2-one?
3-bromo-4-[3-bromo-5-(trifluoromethyl)phenyl]butan-2-one has a molecular weight of 373.99 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[3-bromo-5-(trifluoromethyl)phenyl]butan-2-one is sourced from PubChem (CID 65489655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).