1,1,2-trichloro-2-(2-chloro-4-ethylphenyl)cycloheptane

C15H18Cl4 — CID 54554333

IUPAC1,1,2-trichloro-2-(2-chloro-4-ethylphenyl)cycloheptane
SMILESCCc1ccc(C2(Cl)CCCCCC2(Cl)Cl)c(Cl)c1
InChIInChI=1S/C15H18Cl4/c1-2-11-6-7-12(13(16)10-11)14(17)8-4-3-5-9-15(14,18)19/h6-7,10H,2-5,8-9H2,1H3
InChIKeyZMCIUCHLOVWDIG-UHFFFAOYSA-N
MW340.12 g/mol
LogP6.47
Rot. Bonds2

About 1,1,2-trichloro-2-(2-chloro-4-ethylphenyl)cycloheptane

1,1,2-trichloro-2-(2-chloro-4-ethylphenyl)cycloheptane (PubChem CID 54554333) has the molecular formula C15H18Cl4 and a molecular weight of 340.12 g/mol. Its IUPAC name is 1,1,2-trichloro-2-(2-chloro-4-ethylphenyl)cycloheptane.

Molecular Properties

Compound Name1,1,2-trichloro-2-(2-chloro-4-ethylphenyl)cycloheptane
PubChem CID54554333
Molecular FormulaC15H18Cl4
Molecular Weight340.12 g/mol
Exact Mass338.02
IUPAC Name1,1,2-trichloro-2-(2-chloro-4-ethylphenyl)cycloheptane
SMILESCCc1ccc(C2(Cl)CCCCCC2(Cl)Cl)c(Cl)c1
InChIInChI=1S/C15H18Cl4/c1-2-11-6-7-12(13(16)10-11)14(17)8-4-3-5-9-15(14,18)19/h6-7,10H,2-5,8-9H2,1H3
InChIKeyZMCIUCHLOVWDIG-UHFFFAOYSA-N
XLogP6.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.12
LogP ≤ 56.47
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 1,1,2-trichloro-2-(2-chloro-4-ethylphenyl)cycloheptane?
The IUPAC name of 1,1,2-trichloro-2-(2-chloro-4-ethylphenyl)cycloheptane (CID 54554333) is 1,1,2-trichloro-2-(2-chloro-4-ethylphenyl)cycloheptane.
What is the SMILES notation for 1,1,2-trichloro-2-(2-chloro-4-ethylphenyl)cycloheptane?
The canonical SMILES for 1,1,2-trichloro-2-(2-chloro-4-ethylphenyl)cycloheptane is CCc1ccc(C2(Cl)CCCCCC2(Cl)Cl)c(Cl)c1.
What is the InChIKey of 1,1,2-trichloro-2-(2-chloro-4-ethylphenyl)cycloheptane?
The InChIKey is ZMCIUCHLOVWDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl4/c1-2-11-6-7-12(13(16)10-11)14(17)8-4-3-5-9-15(14,18)19/h6-7,10H,2-5,8-9H2,1H3.
What are the key properties of 1,1,2-trichloro-2-(2-chloro-4-ethylphenyl)cycloheptane?
1,1,2-trichloro-2-(2-chloro-4-ethylphenyl)cycloheptane has a molecular weight of 340.12 g/mol, XLogP of 6.47, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trichloro-2-(2-chloro-4-ethylphenyl)cycloheptane is sourced from PubChem (CID 54554333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).