1-(2-phenylethenyl)-2,4-bis(trichloromethyl)benzene

C16H10Cl6 — CID 54237350

IUPAC1-(2-phenylethenyl)-2,4-bis(trichloromethyl)benzene
SMILESClC(Cl)(Cl)c1ccc(C=Cc2ccccc2)c(C(Cl)(Cl)Cl)c1
InChIInChI=1S/C16H10Cl6/c17-15(18,19)13-9-8-12(14(10-13)16(20,21)22)7-6-11-4-2-1-3-5-11/h1-10H
InChIKeyDOSAKXIJYHCJAE-UHFFFAOYSA-N
MW414.97 g/mol
LogP7.51
Rot. Bonds2

About 1-(2-phenylethenyl)-2,4-bis(trichloromethyl)benzene

1-(2-phenylethenyl)-2,4-bis(trichloromethyl)benzene (PubChem CID 54237350) has the molecular formula C16H10Cl6 and a molecular weight of 414.97 g/mol. Its IUPAC name is 1-(2-phenylethenyl)-2,4-bis(trichloromethyl)benzene.

Molecular Properties

Compound Name1-(2-phenylethenyl)-2,4-bis(trichloromethyl)benzene
PubChem CID54237350
Molecular FormulaC16H10Cl6
Molecular Weight414.97 g/mol
Exact Mass411.89
IUPAC Name1-(2-phenylethenyl)-2,4-bis(trichloromethyl)benzene
SMILESClC(Cl)(Cl)c1ccc(C=Cc2ccccc2)c(C(Cl)(Cl)Cl)c1
InChIInChI=1S/C16H10Cl6/c17-15(18,19)13-9-8-12(14(10-13)16(20,21)22)7-6-11-4-2-1-3-5-11/h1-10H
InChIKeyDOSAKXIJYHCJAE-UHFFFAOYSA-N
XLogP7.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.97
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylethenyl)-2,4-bis(trichloromethyl)benzene?
The IUPAC name of 1-(2-phenylethenyl)-2,4-bis(trichloromethyl)benzene (CID 54237350) is 1-(2-phenylethenyl)-2,4-bis(trichloromethyl)benzene.
What is the SMILES notation for 1-(2-phenylethenyl)-2,4-bis(trichloromethyl)benzene?
The canonical SMILES for 1-(2-phenylethenyl)-2,4-bis(trichloromethyl)benzene is ClC(Cl)(Cl)c1ccc(C=Cc2ccccc2)c(C(Cl)(Cl)Cl)c1.
What is the InChIKey of 1-(2-phenylethenyl)-2,4-bis(trichloromethyl)benzene?
The InChIKey is DOSAKXIJYHCJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl6/c17-15(18,19)13-9-8-12(14(10-13)16(20,21)22)7-6-11-4-2-1-3-5-11/h1-10H.
What are the key properties of 1-(2-phenylethenyl)-2,4-bis(trichloromethyl)benzene?
1-(2-phenylethenyl)-2,4-bis(trichloromethyl)benzene has a molecular weight of 414.97 g/mol, XLogP of 7.51, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethenyl)-2,4-bis(trichloromethyl)benzene is sourced from PubChem (CID 54237350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).