1,2,3-trichloro-4-[2-chloro-4-(chloromethyl)phenyl]benzene

C13H7Cl5 — CID 134627677

IUPAC1,2,3-trichloro-4-[2-chloro-4-(chloromethyl)phenyl]benzene
SMILESClCc1ccc(-c2ccc(Cl)c(Cl)c2Cl)c(Cl)c1
InChIInChI=1S/C13H7Cl5/c14-6-7-1-2-8(11(16)5-7)9-3-4-10(15)13(18)12(9)17/h1-5H,6H2
InChIKeyKSHQWDZIGVOCRU-UHFFFAOYSA-N
MW340.46 g/mol
LogP6.71
Rot. Bonds2

About 1,2,3-trichloro-4-[2-chloro-4-(chloromethyl)phenyl]benzene

1,2,3-trichloro-4-[2-chloro-4-(chloromethyl)phenyl]benzene (PubChem CID 134627677) has the molecular formula C13H7Cl5 and a molecular weight of 340.46 g/mol. Its IUPAC name is 1,2,3-trichloro-4-[2-chloro-4-(chloromethyl)phenyl]benzene.

Molecular Properties

Compound Name1,2,3-trichloro-4-[2-chloro-4-(chloromethyl)phenyl]benzene
PubChem CID134627677
Molecular FormulaC13H7Cl5
Molecular Weight340.46 g/mol
Exact Mass337.90
IUPAC Name1,2,3-trichloro-4-[2-chloro-4-(chloromethyl)phenyl]benzene
SMILESClCc1ccc(-c2ccc(Cl)c(Cl)c2Cl)c(Cl)c1
InChIInChI=1S/C13H7Cl5/c14-6-7-1-2-8(11(16)5-7)9-3-4-10(15)13(18)12(9)17/h1-5H,6H2
InChIKeyKSHQWDZIGVOCRU-UHFFFAOYSA-N
XLogP6.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.46
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 1,2,3-trichloro-4-[2-chloro-4-(chloromethyl)phenyl]benzene 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 1,2,3-trichloro-4-[2-chloro-4-(chloromethyl)phenyl]benzene?
The IUPAC name of 1,2,3-trichloro-4-[2-chloro-4-(chloromethyl)phenyl]benzene (CID 134627677) is 1,2,3-trichloro-4-[2-chloro-4-(chloromethyl)phenyl]benzene.
What is the SMILES notation for 1,2,3-trichloro-4-[2-chloro-4-(chloromethyl)phenyl]benzene?
The canonical SMILES for 1,2,3-trichloro-4-[2-chloro-4-(chloromethyl)phenyl]benzene is ClCc1ccc(-c2ccc(Cl)c(Cl)c2Cl)c(Cl)c1.
What is the InChIKey of 1,2,3-trichloro-4-[2-chloro-4-(chloromethyl)phenyl]benzene?
The InChIKey is KSHQWDZIGVOCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl5/c14-6-7-1-2-8(11(16)5-7)9-3-4-10(15)13(18)12(9)17/h1-5H,6H2.
What are the key properties of 1,2,3-trichloro-4-[2-chloro-4-(chloromethyl)phenyl]benzene?
1,2,3-trichloro-4-[2-chloro-4-(chloromethyl)phenyl]benzene has a molecular weight of 340.46 g/mol, XLogP of 6.71, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trichloro-4-[2-chloro-4-(chloromethyl)phenyl]benzene is sourced from PubChem (CID 134627677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).