1-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene

C14H9Cl5 — CID 3036

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IUPAC1-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene
SMILESClc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H
InChIKeyYVGGHNCTFXOJCH-UHFFFAOYSA-N
MW354.49 g/mol
LogP6.50
Rot. Bonds2

About 1-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene

1-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene (PubChem CID 3036) has the molecular formula C14H9Cl5 and a molecular weight of 354.49 g/mol. Its IUPAC name is 1-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene.

Molecular Properties

Compound Name1-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene
PubChem CID3036
Molecular FormulaC14H9Cl5
Molecular Weight354.49 g/mol
Exact Mass351.91
IUPAC Name1-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene
SMILESClc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H
InChIKeyYVGGHNCTFXOJCH-UHFFFAOYSA-N
XLogP6.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.49
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

P,P'-ddd
CID 6294
Mitotane
CID 4211
P,P'-dde
CID 3035
Pcb 77
CID 36187
3,3',5-Trichlorobiphenyl
CID 38037
O,P'-Ddt
CID 13089
3,3',5,5'-Tetrachlorobiphenyl
CID 36400
Pcb 126
CID 63090
2-Chlorobiphenyl
CID 249266
3,3',4,4',5,5'-Hexachlorobiphenyl
CID 36231
2,2',5,5'-Tetrachlorobiphenyl
CID 37248
3-Chlorobiphenyl
CID 16322

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene?
The IUPAC name of 1-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene (CID 3036) is 1-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene.
What is the SMILES notation for 1-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene?
The canonical SMILES for 1-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene is Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of 1-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene?
The InChIKey is YVGGHNCTFXOJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H.
What are the key properties of 1-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene?
1-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene has a molecular weight of 354.49 g/mol, XLogP of 6.50, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene is sourced from PubChem (CID 3036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).