1-[2,5-dibromo-4-(trifluoromethoxy)phenyl]ethanone

C9H5Br2F3O2 — CID 171005603

IUPAC1-[2,5-dibromo-4-(trifluoromethoxy)phenyl]ethanone
SMILESCC(=O)c1cc(Br)c(OC(F)(F)F)cc1Br
InChIInChI=1S/C9H5Br2F3O2/c1-4(15)5-2-7(11)8(3-6(5)10)16-9(12,13)14/h2-3H,1H3
InChIKeyKQUUJZMDVQPJRV-UHFFFAOYSA-N
MW361.94 g/mol
LogP4.31
Rot. Bonds2

About 1-[2,5-dibromo-4-(trifluoromethoxy)phenyl]ethanone

1-[2,5-dibromo-4-(trifluoromethoxy)phenyl]ethanone (PubChem CID 171005603) has the molecular formula C9H5Br2F3O2 and a molecular weight of 361.94 g/mol. Its IUPAC name is 1-[2,5-dibromo-4-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[2,5-dibromo-4-(trifluoromethoxy)phenyl]ethanone
PubChem CID171005603
Molecular FormulaC9H5Br2F3O2
Molecular Weight361.94 g/mol
Exact Mass359.86
IUPAC Name1-[2,5-dibromo-4-(trifluoromethoxy)phenyl]ethanone
SMILESCC(=O)c1cc(Br)c(OC(F)(F)F)cc1Br
InChIInChI=1S/C9H5Br2F3O2/c1-4(15)5-2-7(11)8(3-6(5)10)16-9(12,13)14/h2-3H,1H3
InChIKeyKQUUJZMDVQPJRV-UHFFFAOYSA-N
XLogP4.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.94
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[2,5-dibromo-4-(trifluoromethoxy)phenyl]ethanone 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-[5-bromo-2-fluoro-4-(trifluoromethoxy)phenyl]ethanone
CID 131629056
1-[2-bromo-5-methyl-4-(trifluoromethoxy)phenyl]ethanone
CID 171000680
1-[2-bromo-4-chloro-5-(trifluoromethoxy)phenyl]ethanone
CID 171032832
methyl 2,4-dibromo-5-(trifluoromethoxy)benzoate
CID 18925647
1-[2,5-dibromo-4-(trifluoromethyl)phenyl]ethanone
CID 171005665
1-[2,4-difluoro-5-(trifluoromethoxy)phenyl]ethanone
CID 171006054
4-bromo-2-chloro-5-(trifluoromethoxy)benzoic acid
CID 86682805
1-(2,5-dibromo-4-fluorophenyl)ethanone
CID 119017691
4-bromo-N-(diaminomethylidene)-2,5-bis(trifluoromethoxy)benzamide;hydrochloride
CID 162161062
1-[4-hydroxy-2-(trifluoromethoxy)phenyl]ethanone
CID 167069993
1-[5-fluoro-2-(trifluoromethoxy)phenyl]ethanone
CID 131527772
1-[2-amino-3-bromo-5-(trifluoromethoxy)phenyl]ethanone
CID 118998044

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dibromo-4-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 1-[2,5-dibromo-4-(trifluoromethoxy)phenyl]ethanone (CID 171005603) is 1-[2,5-dibromo-4-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 1-[2,5-dibromo-4-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 1-[2,5-dibromo-4-(trifluoromethoxy)phenyl]ethanone is CC(=O)c1cc(Br)c(OC(F)(F)F)cc1Br.
What is the InChIKey of 1-[2,5-dibromo-4-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is KQUUJZMDVQPJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Br2F3O2/c1-4(15)5-2-7(11)8(3-6(5)10)16-9(12,13)14/h2-3H,1H3.
What are the key properties of 1-[2,5-dibromo-4-(trifluoromethoxy)phenyl]ethanone?
1-[2,5-dibromo-4-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 361.94 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dibromo-4-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 171005603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).