1-phenyl-3-(2,2,2-trichloroethyl)benzene

C14H11Cl3 — CID 90911964

IUPAC1-phenyl-3-(2,2,2-trichloroethyl)benzene
SMILESClC(Cl)(Cl)Cc1cccc(-c2ccccc2)c1
InChIInChI=1S/C14H11Cl3/c15-14(16,17)10-11-5-4-8-13(9-11)12-6-2-1-3-7-12/h1-9H,10H2
InChIKeyJQMNCXXDZJSNJG-UHFFFAOYSA-N
MW285.60 g/mol
LogP5.27
Rot. Bonds2

About 1-phenyl-3-(2,2,2-trichloroethyl)benzene

1-phenyl-3-(2,2,2-trichloroethyl)benzene (PubChem CID 90911964) has the molecular formula C14H11Cl3 and a molecular weight of 285.60 g/mol. Its IUPAC name is 1-phenyl-3-(2,2,2-trichloroethyl)benzene.

Molecular Properties

Compound Name1-phenyl-3-(2,2,2-trichloroethyl)benzene
PubChem CID90911964
Molecular FormulaC14H11Cl3
Molecular Weight285.60 g/mol
Exact Mass283.99
IUPAC Name1-phenyl-3-(2,2,2-trichloroethyl)benzene
SMILESClC(Cl)(Cl)Cc1cccc(-c2ccccc2)c1
InChIInChI=1S/C14H11Cl3/c15-14(16,17)10-11-5-4-8-13(9-11)12-6-2-1-3-7-12/h1-9H,10H2
InChIKeyJQMNCXXDZJSNJG-UHFFFAOYSA-N
XLogP5.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.60
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-(2,2,2-trichloroethyl)benzene?
The IUPAC name of 1-phenyl-3-(2,2,2-trichloroethyl)benzene (CID 90911964) is 1-phenyl-3-(2,2,2-trichloroethyl)benzene.
What is the SMILES notation for 1-phenyl-3-(2,2,2-trichloroethyl)benzene?
The canonical SMILES for 1-phenyl-3-(2,2,2-trichloroethyl)benzene is ClC(Cl)(Cl)Cc1cccc(-c2ccccc2)c1.
What is the InChIKey of 1-phenyl-3-(2,2,2-trichloroethyl)benzene?
The InChIKey is JQMNCXXDZJSNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl3/c15-14(16,17)10-11-5-4-8-13(9-11)12-6-2-1-3-7-12/h1-9H,10H2.
What are the key properties of 1-phenyl-3-(2,2,2-trichloroethyl)benzene?
1-phenyl-3-(2,2,2-trichloroethyl)benzene has a molecular weight of 285.60 g/mol, XLogP of 5.27, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-(2,2,2-trichloroethyl)benzene is sourced from PubChem (CID 90911964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).