2-bromo-1-[2-chloro-5-(trifluoromethoxy)phenyl]propan-1-one

C10H7BrClF3O2 — CID 134619078

IUPAC2-bromo-1-[2-chloro-5-(trifluoromethoxy)phenyl]propan-1-one
SMILESCC(Br)C(=O)c1cc(OC(F)(F)F)ccc1Cl
InChIInChI=1S/C10H7BrClF3O2/c1-5(11)9(16)7-4-6(2-3-8(7)12)17-10(13,14)15/h2-5H,1H3
InChIKeyKOQSDGSSJXFLBV-UHFFFAOYSA-N
MW331.52 g/mol
LogP4.20
Rot. Bonds3

About 2-bromo-1-[2-chloro-5-(trifluoromethoxy)phenyl]propan-1-one

2-bromo-1-[2-chloro-5-(trifluoromethoxy)phenyl]propan-1-one (PubChem CID 134619078) has the molecular formula C10H7BrClF3O2 and a molecular weight of 331.52 g/mol. Its IUPAC name is 2-bromo-1-[2-chloro-5-(trifluoromethoxy)phenyl]propan-1-one.

Molecular Properties

Compound Name2-bromo-1-[2-chloro-5-(trifluoromethoxy)phenyl]propan-1-one
PubChem CID134619078
Molecular FormulaC10H7BrClF3O2
Molecular Weight331.52 g/mol
Exact Mass329.93
IUPAC Name2-bromo-1-[2-chloro-5-(trifluoromethoxy)phenyl]propan-1-one
SMILESCC(Br)C(=O)c1cc(OC(F)(F)F)ccc1Cl
InChIInChI=1S/C10H7BrClF3O2/c1-5(11)9(16)7-4-6(2-3-8(7)12)17-10(13,14)15/h2-5H,1H3
InChIKeyKOQSDGSSJXFLBV-UHFFFAOYSA-N
XLogP4.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.52
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-bromo-1-[2-chloro-5-(trifluoromethoxy)phenyl]propan-1-one with MolForge

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

Launch Full Analysis

Related Compounds

1-[2-chloro-5-(trifluoromethoxy)phenyl]-2-methylpropan-1-one
CID 146009854
2-bromo-1-[2-hydroxy-5-(trifluoromethoxy)phenyl]propan-1-one
CID 134619101
2-bromo-1-[5-chloro-2-(trifluoromethoxy)phenyl]propan-1-one
CID 134619292
2-chloro-5-(trifluoromethoxy)benzamide
CID 119004987
2-bromo-1-[2-chloro-5-(trifluoromethoxy)phenyl]ethanone
CID 171028846
propan-2-yl 2-chloro-4-(trifluoromethoxy)benzoate
CID 133054468
2-bromo-1-[5-fluoro-2-(trifluoromethoxy)phenyl]propan-1-one
CID 119018750
1-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-methylpropan-1-one
CID 58180993
2-bromo-1-[4-methyl-2-(trifluoromethoxy)phenyl]propan-1-one
CID 134627410
2-chloro-1-[5-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]propan-1-one
CID 119018232
2-bromo-1-[2-fluoro-3-(trifluoromethoxy)phenyl]propan-1-one
CID 134619087
methyl 2-propan-2-yl-5-(trifluoromethoxy)benzoate
CID 18925610

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[2-chloro-5-(trifluoromethoxy)phenyl]propan-1-one?
The IUPAC name of 2-bromo-1-[2-chloro-5-(trifluoromethoxy)phenyl]propan-1-one (CID 134619078) is 2-bromo-1-[2-chloro-5-(trifluoromethoxy)phenyl]propan-1-one.
What is the SMILES notation for 2-bromo-1-[2-chloro-5-(trifluoromethoxy)phenyl]propan-1-one?
The canonical SMILES for 2-bromo-1-[2-chloro-5-(trifluoromethoxy)phenyl]propan-1-one is CC(Br)C(=O)c1cc(OC(F)(F)F)ccc1Cl.
What is the InChIKey of 2-bromo-1-[2-chloro-5-(trifluoromethoxy)phenyl]propan-1-one?
The InChIKey is KOQSDGSSJXFLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrClF3O2/c1-5(11)9(16)7-4-6(2-3-8(7)12)17-10(13,14)15/h2-5H,1H3.
What are the key properties of 2-bromo-1-[2-chloro-5-(trifluoromethoxy)phenyl]propan-1-one?
2-bromo-1-[2-chloro-5-(trifluoromethoxy)phenyl]propan-1-one has a molecular weight of 331.52 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[2-chloro-5-(trifluoromethoxy)phenyl]propan-1-one is sourced from PubChem (CID 134619078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).