1,3,5-trichlorocyclohexa-2,4-dien-1-amine

C6H6Cl3N — CID 69291681

IUPAC1,3,5-trichlorocyclohexa-2,4-dien-1-amine
SMILESNC1(Cl)C=C(Cl)C=C(Cl)C1
InChIInChI=1S/C6H6Cl3N/c7-4-1-5(8)3-6(9,10)2-4/h1-2H,3,10H2
InChIKeyJVSIVQJHYRLCNN-UHFFFAOYSA-N
MW198.48 g/mol
LogP2.53
Rot. Bonds

About 1,3,5-trichlorocyclohexa-2,4-dien-1-amine

1,3,5-trichlorocyclohexa-2,4-dien-1-amine (PubChem CID 69291681) has the molecular formula C6H6Cl3N and a molecular weight of 198.48 g/mol. Its IUPAC name is 1,3,5-trichlorocyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name1,3,5-trichlorocyclohexa-2,4-dien-1-amine
PubChem CID69291681
Molecular FormulaC6H6Cl3N
Molecular Weight198.48 g/mol
Exact Mass196.96
IUPAC Name1,3,5-trichlorocyclohexa-2,4-dien-1-amine
SMILESNC1(Cl)C=C(Cl)C=C(Cl)C1
InChIInChI=1S/C6H6Cl3N/c7-4-1-5(8)3-6(9,10)2-4/h1-2H,3,10H2
InChIKeyJVSIVQJHYRLCNN-UHFFFAOYSA-N
XLogP2.53
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.48
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,3,5-trichlorocyclohexa-2,4-dien-1-amine 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 1,3,5-trichlorocyclohexa-2,4-dien-1-amine?
The IUPAC name of 1,3,5-trichlorocyclohexa-2,4-dien-1-amine (CID 69291681) is 1,3,5-trichlorocyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 1,3,5-trichlorocyclohexa-2,4-dien-1-amine?
The canonical SMILES for 1,3,5-trichlorocyclohexa-2,4-dien-1-amine is NC1(Cl)C=C(Cl)C=C(Cl)C1.
What is the InChIKey of 1,3,5-trichlorocyclohexa-2,4-dien-1-amine?
The InChIKey is JVSIVQJHYRLCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6Cl3N/c7-4-1-5(8)3-6(9,10)2-4/h1-2H,3,10H2.
What are the key properties of 1,3,5-trichlorocyclohexa-2,4-dien-1-amine?
1,3,5-trichlorocyclohexa-2,4-dien-1-amine has a molecular weight of 198.48 g/mol, XLogP of 2.53, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trichlorocyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 69291681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).