1-methyl-4-[2,2,2-trichloro-1-(4-methylphenyl)ethyl]benzene

C16H15Cl3 — CID 20452

IUPAC1-methyl-4-[2,2,2-trichloro-1-(4-methylphenyl)ethyl]benzene
SMILESCc1ccc(C(c2ccc(C)cc2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C16H15Cl3/c1-11-3-7-13(8-4-11)15(16(17,18)19)14-9-5-12(2)6-10-14/h3-10,15H,1-2H3
InChIKeyOEMKCHJUXPTUHW-UHFFFAOYSA-N
MW313.66 g/mol
LogP5.81
Rot. Bonds2

About 1-methyl-4-[2,2,2-trichloro-1-(4-methylphenyl)ethyl]benzene

1-methyl-4-[2,2,2-trichloro-1-(4-methylphenyl)ethyl]benzene (PubChem CID 20452) has the molecular formula C16H15Cl3 and a molecular weight of 313.66 g/mol. Its IUPAC name is 1-methyl-4-[2,2,2-trichloro-1-(4-methylphenyl)ethyl]benzene.

Molecular Properties

Compound Name1-methyl-4-[2,2,2-trichloro-1-(4-methylphenyl)ethyl]benzene
PubChem CID20452
Molecular FormulaC16H15Cl3
Molecular Weight313.66 g/mol
Exact Mass312.02
IUPAC Name1-methyl-4-[2,2,2-trichloro-1-(4-methylphenyl)ethyl]benzene
SMILESCc1ccc(C(c2ccc(C)cc2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C16H15Cl3/c1-11-3-7-13(8-4-11)15(16(17,18)19)14-9-5-12(2)6-10-14/h3-10,15H,1-2H3
InChIKeyOEMKCHJUXPTUHW-UHFFFAOYSA-N
XLogP5.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.66
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-methyl-4-[2,2,2-trichloro-1-(4-methylphenyl)ethyl]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-methyl-4-[2,2,2-trichloro-1-(4-methylphenyl)ethyl]benzene?
The IUPAC name of 1-methyl-4-[2,2,2-trichloro-1-(4-methylphenyl)ethyl]benzene (CID 20452) is 1-methyl-4-[2,2,2-trichloro-1-(4-methylphenyl)ethyl]benzene.
What is the SMILES notation for 1-methyl-4-[2,2,2-trichloro-1-(4-methylphenyl)ethyl]benzene?
The canonical SMILES for 1-methyl-4-[2,2,2-trichloro-1-(4-methylphenyl)ethyl]benzene is Cc1ccc(C(c2ccc(C)cc2)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of 1-methyl-4-[2,2,2-trichloro-1-(4-methylphenyl)ethyl]benzene?
The InChIKey is OEMKCHJUXPTUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl3/c1-11-3-7-13(8-4-11)15(16(17,18)19)14-9-5-12(2)6-10-14/h3-10,15H,1-2H3.
What are the key properties of 1-methyl-4-[2,2,2-trichloro-1-(4-methylphenyl)ethyl]benzene?
1-methyl-4-[2,2,2-trichloro-1-(4-methylphenyl)ethyl]benzene has a molecular weight of 313.66 g/mol, XLogP of 5.81, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2,2,2-trichloro-1-(4-methylphenyl)ethyl]benzene is sourced from PubChem (CID 20452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).