4-bromo-2-(chloromethyl)-3-(trifluoromethyl)aniline

C8H6BrClF3N — CID 130776372

IUPAC4-bromo-2-(chloromethyl)-3-(trifluoromethyl)aniline
SMILESNc1ccc(Br)c(C(F)(F)F)c1CCl
InChIInChI=1S/C8H6BrClF3N/c9-5-1-2-6(14)4(3-10)7(5)8(11,12)13/h1-2H,3,14H2
InChIKeyZLLVTXKWIYDNJG-UHFFFAOYSA-N
MW288.49 g/mol
LogP3.79
Rot. Bonds1

About 4-bromo-2-(chloromethyl)-3-(trifluoromethyl)aniline

4-bromo-2-(chloromethyl)-3-(trifluoromethyl)aniline (PubChem CID 130776372) has the molecular formula C8H6BrClF3N and a molecular weight of 288.49 g/mol. Its IUPAC name is 4-bromo-2-(chloromethyl)-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-bromo-2-(chloromethyl)-3-(trifluoromethyl)aniline
PubChem CID130776372
Molecular FormulaC8H6BrClF3N
Molecular Weight288.49 g/mol
Exact Mass286.93
IUPAC Name4-bromo-2-(chloromethyl)-3-(trifluoromethyl)aniline
SMILESNc1ccc(Br)c(C(F)(F)F)c1CCl
InChIInChI=1S/C8H6BrClF3N/c9-5-1-2-6(14)4(3-10)7(5)8(11,12)13/h1-2H,3,14H2
InChIKeyZLLVTXKWIYDNJG-UHFFFAOYSA-N
XLogP3.79
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.49
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(chloromethyl)-3-(trifluoromethyl)aniline?
The IUPAC name of 4-bromo-2-(chloromethyl)-3-(trifluoromethyl)aniline (CID 130776372) is 4-bromo-2-(chloromethyl)-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-bromo-2-(chloromethyl)-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-bromo-2-(chloromethyl)-3-(trifluoromethyl)aniline is Nc1ccc(Br)c(C(F)(F)F)c1CCl.
What is the InChIKey of 4-bromo-2-(chloromethyl)-3-(trifluoromethyl)aniline?
The InChIKey is ZLLVTXKWIYDNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrClF3N/c9-5-1-2-6(14)4(3-10)7(5)8(11,12)13/h1-2H,3,14H2.
What are the key properties of 4-bromo-2-(chloromethyl)-3-(trifluoromethyl)aniline?
4-bromo-2-(chloromethyl)-3-(trifluoromethyl)aniline has a molecular weight of 288.49 g/mol, XLogP of 3.79, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(chloromethyl)-3-(trifluoromethyl)aniline is sourced from PubChem (CID 130776372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).