2,5-dichloro-5-phenylcyclohexa-1,3-diene;1,1,1-trichloroethane

C14H13Cl5 — CID 175064674

IUPAC2,5-dichloro-5-phenylcyclohexa-1,3-diene;1,1,1-trichloroethane
SMILESCC(Cl)(Cl)Cl.ClC1=CCC(Cl)(c2ccccc2)C=C1
InChIInChI=1S/C12H10Cl2.C2H3Cl3/c13-11-6-8-12(14,9-7-11)10-4-2-1-3-5-10;1-2(3,4)5/h1-8H,9H2;1H3
InChIKeyJPQAZECBVDPQPE-UHFFFAOYSA-N
MW358.52 g/mol
LogP6.58
Rot. Bonds1

About 2,5-dichloro-5-phenylcyclohexa-1,3-diene;1,1,1-trichloroethane

2,5-dichloro-5-phenylcyclohexa-1,3-diene;1,1,1-trichloroethane (PubChem CID 175064674) has the molecular formula C14H13Cl5 and a molecular weight of 358.52 g/mol. Its IUPAC name is 2,5-dichloro-5-phenylcyclohexa-1,3-diene;1,1,1-trichloroethane.

Molecular Properties

Compound Name2,5-dichloro-5-phenylcyclohexa-1,3-diene;1,1,1-trichloroethane
PubChem CID175064674
Molecular FormulaC14H13Cl5
Molecular Weight358.52 g/mol
Exact Mass355.95
IUPAC Name2,5-dichloro-5-phenylcyclohexa-1,3-diene;1,1,1-trichloroethane
SMILESCC(Cl)(Cl)Cl.ClC1=CCC(Cl)(c2ccccc2)C=C1
InChIInChI=1S/C12H10Cl2.C2H3Cl3/c13-11-6-8-12(14,9-7-11)10-4-2-1-3-5-10;1-2(3,4)5/h1-8H,9H2;1H3
InChIKeyJPQAZECBVDPQPE-UHFFFAOYSA-N
XLogP6.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.52
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2,5-dichloro-5-phenylcyclohexa-1,3-diene;1,1,1-trichloroethane 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 2,5-dichloro-5-phenylcyclohexa-1,3-diene;1,1,1-trichloroethane?
The IUPAC name of 2,5-dichloro-5-phenylcyclohexa-1,3-diene;1,1,1-trichloroethane (CID 175064674) is 2,5-dichloro-5-phenylcyclohexa-1,3-diene;1,1,1-trichloroethane.
What is the SMILES notation for 2,5-dichloro-5-phenylcyclohexa-1,3-diene;1,1,1-trichloroethane?
The canonical SMILES for 2,5-dichloro-5-phenylcyclohexa-1,3-diene;1,1,1-trichloroethane is CC(Cl)(Cl)Cl.ClC1=CCC(Cl)(c2ccccc2)C=C1.
What is the InChIKey of 2,5-dichloro-5-phenylcyclohexa-1,3-diene;1,1,1-trichloroethane?
The InChIKey is JPQAZECBVDPQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2.C2H3Cl3/c13-11-6-8-12(14,9-7-11)10-4-2-1-3-5-10;1-2(3,4)5/h1-8H,9H2;1H3.
What are the key properties of 2,5-dichloro-5-phenylcyclohexa-1,3-diene;1,1,1-trichloroethane?
2,5-dichloro-5-phenylcyclohexa-1,3-diene;1,1,1-trichloroethane has a molecular weight of 358.52 g/mol, XLogP of 6.58, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-5-phenylcyclohexa-1,3-diene;1,1,1-trichloroethane is sourced from PubChem (CID 175064674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).