1,1,1,5-tetrachloro-2-(trichloromethyl)pentane

C6H7Cl7 — CID 12561804

IUPAC1,1,1,5-tetrachloro-2-(trichloromethyl)pentane
SMILESClCCCC(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C6H7Cl7/c7-3-1-2-4(5(8,9)10)6(11,12)13/h4H,1-3H2
InChIKeyBWTSDGMFYKCWDV-UHFFFAOYSA-N
MW327.29 g/mol
LogP5.36
Rot. Bonds3

About 1,1,1,5-tetrachloro-2-(trichloromethyl)pentane

1,1,1,5-tetrachloro-2-(trichloromethyl)pentane (PubChem CID 12561804) has the molecular formula C6H7Cl7 and a molecular weight of 327.29 g/mol. Its IUPAC name is 1,1,1,5-tetrachloro-2-(trichloromethyl)pentane.

Molecular Properties

Compound Name1,1,1,5-tetrachloro-2-(trichloromethyl)pentane
PubChem CID12561804
Molecular FormulaC6H7Cl7
Molecular Weight327.29 g/mol
Exact Mass323.84
IUPAC Name1,1,1,5-tetrachloro-2-(trichloromethyl)pentane
SMILESClCCCC(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C6H7Cl7/c7-3-1-2-4(5(8,9)10)6(11,12)13/h4H,1-3H2
InChIKeyBWTSDGMFYKCWDV-UHFFFAOYSA-N
XLogP5.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.29
LogP ≤ 55.36
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 1,1,1,5-tetrachloro-2-(trichloromethyl)pentane?
The IUPAC name of 1,1,1,5-tetrachloro-2-(trichloromethyl)pentane (CID 12561804) is 1,1,1,5-tetrachloro-2-(trichloromethyl)pentane.
What is the SMILES notation for 1,1,1,5-tetrachloro-2-(trichloromethyl)pentane?
The canonical SMILES for 1,1,1,5-tetrachloro-2-(trichloromethyl)pentane is ClCCCC(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 1,1,1,5-tetrachloro-2-(trichloromethyl)pentane?
The InChIKey is BWTSDGMFYKCWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7Cl7/c7-3-1-2-4(5(8,9)10)6(11,12)13/h4H,1-3H2.
What are the key properties of 1,1,1,5-tetrachloro-2-(trichloromethyl)pentane?
1,1,1,5-tetrachloro-2-(trichloromethyl)pentane has a molecular weight of 327.29 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,5-tetrachloro-2-(trichloromethyl)pentane is sourced from PubChem (CID 12561804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).