4-chloro-3-(trichloromethyl)aniline

C7H5Cl4N — CID 827546

IUPAC4-chloro-3-(trichloromethyl)aniline
SMILESNc1ccc(Cl)c(C(Cl)(Cl)Cl)c1
InChIInChI=1S/C7H5Cl4N/c8-6-2-1-4(12)3-5(6)7(9,10)11/h1-3H,12H2
InChIKeyPVLGXMZIPNEKIN-UHFFFAOYSA-N
MW244.94 g/mol
LogP3.75
Rot. Bonds

About 4-chloro-3-(trichloromethyl)aniline

4-chloro-3-(trichloromethyl)aniline (PubChem CID 827546) has the molecular formula C7H5Cl4N and a molecular weight of 244.94 g/mol. Its IUPAC name is 4-chloro-3-(trichloromethyl)aniline.

Molecular Properties

Compound Name4-chloro-3-(trichloromethyl)aniline
PubChem CID827546
Molecular FormulaC7H5Cl4N
Molecular Weight244.94 g/mol
Exact Mass242.92
IUPAC Name4-chloro-3-(trichloromethyl)aniline
SMILESNc1ccc(Cl)c(C(Cl)(Cl)Cl)c1
InChIInChI=1S/C7H5Cl4N/c8-6-2-1-4(12)3-5(6)7(9,10)11/h1-3H,12H2
InChIKeyPVLGXMZIPNEKIN-UHFFFAOYSA-N
XLogP3.75
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.94
LogP ≤ 53.75
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'}

Analyze 4-chloro-3-(trichloromethyl)aniline with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(trichloromethyl)aniline?
The IUPAC name of 4-chloro-3-(trichloromethyl)aniline (CID 827546) is 4-chloro-3-(trichloromethyl)aniline.
What is the SMILES notation for 4-chloro-3-(trichloromethyl)aniline?
The canonical SMILES for 4-chloro-3-(trichloromethyl)aniline is Nc1ccc(Cl)c(C(Cl)(Cl)Cl)c1.
What is the InChIKey of 4-chloro-3-(trichloromethyl)aniline?
The InChIKey is PVLGXMZIPNEKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Cl4N/c8-6-2-1-4(12)3-5(6)7(9,10)11/h1-3H,12H2.
What are the key properties of 4-chloro-3-(trichloromethyl)aniline?
4-chloro-3-(trichloromethyl)aniline has a molecular weight of 244.94 g/mol, XLogP of 3.75, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(trichloromethyl)aniline is sourced from PubChem (CID 827546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).