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

C11H9BrClF3O — CID 116700838

IUPAC3-bromo-4-[3-chloro-5-(trifluoromethyl)phenyl]butan-2-one
SMILESCC(=O)C(Br)Cc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C11H9BrClF3O/c1-6(17)10(12)4-7-2-8(11(14,15)16)5-9(13)3-7/h2-3,5,10H,4H2,1H3
InChIKeyAVEKLYLFQDMWEG-UHFFFAOYSA-N
MW329.54 g/mol
LogP4.25
Rot. Bonds3

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

3-bromo-4-[3-chloro-5-(trifluoromethyl)phenyl]butan-2-one (PubChem CID 116700838) has the molecular formula C11H9BrClF3O and a molecular weight of 329.54 g/mol. Its IUPAC name is 3-bromo-4-[3-chloro-5-(trifluoromethyl)phenyl]butan-2-one.

Molecular Properties

Compound Name3-bromo-4-[3-chloro-5-(trifluoromethyl)phenyl]butan-2-one
PubChem CID116700838
Molecular FormulaC11H9BrClF3O
Molecular Weight329.54 g/mol
Exact Mass327.95
IUPAC Name3-bromo-4-[3-chloro-5-(trifluoromethyl)phenyl]butan-2-one
SMILESCC(=O)C(Br)Cc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C11H9BrClF3O/c1-6(17)10(12)4-7-2-8(11(14,15)16)5-9(13)3-7/h2-3,5,10H,4H2,1H3
InChIKeyAVEKLYLFQDMWEG-UHFFFAOYSA-N
XLogP4.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.54
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-bromo-4-[3-chloro-5-(trifluoromethyl)phenyl]butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[3-chloro-5-(trifluoromethyl)phenyl]butan-2-one?
The IUPAC name of 3-bromo-4-[3-chloro-5-(trifluoromethyl)phenyl]butan-2-one (CID 116700838) is 3-bromo-4-[3-chloro-5-(trifluoromethyl)phenyl]butan-2-one.
What is the SMILES notation for 3-bromo-4-[3-chloro-5-(trifluoromethyl)phenyl]butan-2-one?
The canonical SMILES for 3-bromo-4-[3-chloro-5-(trifluoromethyl)phenyl]butan-2-one is CC(=O)C(Br)Cc1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of 3-bromo-4-[3-chloro-5-(trifluoromethyl)phenyl]butan-2-one?
The InChIKey is AVEKLYLFQDMWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClF3O/c1-6(17)10(12)4-7-2-8(11(14,15)16)5-9(13)3-7/h2-3,5,10H,4H2,1H3.
What are the key properties of 3-bromo-4-[3-chloro-5-(trifluoromethyl)phenyl]butan-2-one?
3-bromo-4-[3-chloro-5-(trifluoromethyl)phenyl]butan-2-one has a molecular weight of 329.54 g/mol, XLogP of 4.25, 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-chloro-5-(trifluoromethyl)phenyl]butan-2-one is sourced from PubChem (CID 116700838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).