5-bromo-2-methyl-4-(trifluoromethyl)benzoyl chloride

C9H5BrClF3O — CID 171009025

IUPAC5-bromo-2-methyl-4-(trifluoromethyl)benzoyl chloride
SMILESCc1cc(C(F)(F)F)c(Br)cc1C(=O)Cl
InChIInChI=1S/C9H5BrClF3O/c1-4-2-6(9(12,13)14)7(10)3-5(4)8(11)15/h2-3H,1H3
InChIKeyAVOMYHZOAJCGHS-UHFFFAOYSA-N
MW301.49 g/mol
LogP4.16
Rot. Bonds1

About 5-bromo-2-methyl-4-(trifluoromethyl)benzoyl chloride

5-bromo-2-methyl-4-(trifluoromethyl)benzoyl chloride (PubChem CID 171009025) has the molecular formula C9H5BrClF3O and a molecular weight of 301.49 g/mol. Its IUPAC name is 5-bromo-2-methyl-4-(trifluoromethyl)benzoyl chloride.

Molecular Properties

Compound Name5-bromo-2-methyl-4-(trifluoromethyl)benzoyl chloride
PubChem CID171009025
Molecular FormulaC9H5BrClF3O
Molecular Weight301.49 g/mol
Exact Mass299.92
IUPAC Name5-bromo-2-methyl-4-(trifluoromethyl)benzoyl chloride
SMILESCc1cc(C(F)(F)F)c(Br)cc1C(=O)Cl
InChIInChI=1S/C9H5BrClF3O/c1-4-2-6(9(12,13)14)7(10)3-5(4)8(11)15/h2-3H,1H3
InChIKeyAVOMYHZOAJCGHS-UHFFFAOYSA-N
XLogP4.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.49
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-bromo-2-methyl-4-(trifluoromethyl)benzoyl chloride 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

2-[4-carbonochloridoyl-5-methyl-2-(trifluoromethyl)phenyl]propane-2-sulfinic acid
CID 174308093
1-[2,5-dibromo-4-(trifluoromethyl)phenyl]ethanone
CID 171005665
4-bromo-5-chloro-2-methylbenzoyl chloride
CID 171032784
5-bromo-4-methoxy-2-methylbenzoyl chloride
CID 156551908
1-[5-bromo-2-fluoro-4-(trifluoromethyl)phenyl]ethanone
CID 131353927
4-but-1-en-2-yl-2-methyl-5-(trifluoromethyl)benzoyl chloride
CID 19688211
5-bromo-2,4-bis(trifluoromethyl)benzamide
CID 134640615
4-methyl-2-(trifluoromethyl)benzoyl chloride
CID 2775606
N-[2-acetamido-4-bromo-5-(trifluoromethyl)phenyl]acetamide
CID 170906918
[4-bromo-3-(trifluoromethyl)phenyl]-(3-chloro-4-methylphenyl)methanone
CID 107561557
4-bromo-2-chloro-5-methylbenzoyl chloride
CID 168975431
4-bromo-5-methoxy-2-methylbenzoyl chloride
CID 171004599

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-4-(trifluoromethyl)benzoyl chloride?
The IUPAC name of 5-bromo-2-methyl-4-(trifluoromethyl)benzoyl chloride (CID 171009025) is 5-bromo-2-methyl-4-(trifluoromethyl)benzoyl chloride.
What is the SMILES notation for 5-bromo-2-methyl-4-(trifluoromethyl)benzoyl chloride?
The canonical SMILES for 5-bromo-2-methyl-4-(trifluoromethyl)benzoyl chloride is Cc1cc(C(F)(F)F)c(Br)cc1C(=O)Cl.
What is the InChIKey of 5-bromo-2-methyl-4-(trifluoromethyl)benzoyl chloride?
The InChIKey is AVOMYHZOAJCGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrClF3O/c1-4-2-6(9(12,13)14)7(10)3-5(4)8(11)15/h2-3H,1H3.
What are the key properties of 5-bromo-2-methyl-4-(trifluoromethyl)benzoyl chloride?
5-bromo-2-methyl-4-(trifluoromethyl)benzoyl chloride has a molecular weight of 301.49 g/mol, XLogP of 4.16, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methyl-4-(trifluoromethyl)benzoyl chloride is sourced from PubChem (CID 171009025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).