1-bromo-1-[3-(bromomethyl)-2-(trifluoromethoxy)phenyl]propan-2-one

C11H9Br2F3O2 — CID 134615804

IUPAC1-bromo-1-[3-(bromomethyl)-2-(trifluoromethoxy)phenyl]propan-2-one
SMILESCC(=O)C(Br)c1cccc(CBr)c1OC(F)(F)F
InChIInChI=1S/C11H9Br2F3O2/c1-6(17)9(13)8-4-2-3-7(5-12)10(8)18-11(14,15)16/h2-4,9H,5H2,1H3
InChIKeyREPQBSKFCAPBDL-UHFFFAOYSA-N
MW389.99 g/mol
LogP4.51
Rot. Bonds4

About 1-bromo-1-[3-(bromomethyl)-2-(trifluoromethoxy)phenyl]propan-2-one

1-bromo-1-[3-(bromomethyl)-2-(trifluoromethoxy)phenyl]propan-2-one (PubChem CID 134615804) has the molecular formula C11H9Br2F3O2 and a molecular weight of 389.99 g/mol. Its IUPAC name is 1-bromo-1-[3-(bromomethyl)-2-(trifluoromethoxy)phenyl]propan-2-one.

Molecular Properties

Compound Name1-bromo-1-[3-(bromomethyl)-2-(trifluoromethoxy)phenyl]propan-2-one
PubChem CID134615804
Molecular FormulaC11H9Br2F3O2
Molecular Weight389.99 g/mol
Exact Mass387.89
IUPAC Name1-bromo-1-[3-(bromomethyl)-2-(trifluoromethoxy)phenyl]propan-2-one
SMILESCC(=O)C(Br)c1cccc(CBr)c1OC(F)(F)F
InChIInChI=1S/C11H9Br2F3O2/c1-6(17)9(13)8-4-2-3-7(5-12)10(8)18-11(14,15)16/h2-4,9H,5H2,1H3
InChIKeyREPQBSKFCAPBDL-UHFFFAOYSA-N
XLogP4.51
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 ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-bromo-1-[3-(bromomethyl)-2-(trifluoromethoxy)phenyl]propan-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

Related Compounds

1-bromo-1-[3-ethoxy-2-(trifluoromethoxy)phenyl]propan-2-one
CID 134615885
1-bromo-1-[5-(bromomethyl)-2-(trifluoromethoxy)phenyl]propan-2-one
CID 134616002
1-bromo-1-[3-(bromomethyl)-2-ethylphenyl]propan-2-one
CID 131495674
2-(1-bromo-2-oxopropyl)-6-(trifluoromethoxy)benzoic acid
CID 170837299
1-bromo-1-[3-(trifluoromethoxy)-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 134615871
1-bromo-1-[2-ethoxy-6-(trifluoromethoxy)phenyl]propan-2-one
CID 134615767
1-bromo-1-[3-(bromomethyl)-2-nitrophenyl]propan-2-one
CID 131513839
1-bromo-1-[2-(difluoromethyl)-6-(trifluoromethoxy)phenyl]propan-2-one
CID 134615708
1-bromo-1-[5-iodo-2-(trifluoromethoxy)phenyl]propan-2-one
CID 134616039
1-bromo-1-(2-ethylphenyl)propan-2-one
CID 130785743
1-bromo-1-[2-fluoro-6-(trifluoromethoxy)phenyl]propan-2-one
CID 134615787
1-bromo-1-[2-(bromomethyl)-3-hydroxyphenyl]propan-2-one
CID 131030464

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-[3-(bromomethyl)-2-(trifluoromethoxy)phenyl]propan-2-one?
The IUPAC name of 1-bromo-1-[3-(bromomethyl)-2-(trifluoromethoxy)phenyl]propan-2-one (CID 134615804) is 1-bromo-1-[3-(bromomethyl)-2-(trifluoromethoxy)phenyl]propan-2-one.
What is the SMILES notation for 1-bromo-1-[3-(bromomethyl)-2-(trifluoromethoxy)phenyl]propan-2-one?
The canonical SMILES for 1-bromo-1-[3-(bromomethyl)-2-(trifluoromethoxy)phenyl]propan-2-one is CC(=O)C(Br)c1cccc(CBr)c1OC(F)(F)F.
What is the InChIKey of 1-bromo-1-[3-(bromomethyl)-2-(trifluoromethoxy)phenyl]propan-2-one?
The InChIKey is REPQBSKFCAPBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Br2F3O2/c1-6(17)9(13)8-4-2-3-7(5-12)10(8)18-11(14,15)16/h2-4,9H,5H2,1H3.
What are the key properties of 1-bromo-1-[3-(bromomethyl)-2-(trifluoromethoxy)phenyl]propan-2-one?
1-bromo-1-[3-(bromomethyl)-2-(trifluoromethoxy)phenyl]propan-2-one has a molecular weight of 389.99 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-[3-(bromomethyl)-2-(trifluoromethoxy)phenyl]propan-2-one is sourced from PubChem (CID 134615804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).