1,1,3-trichloro-2,2-dimethylpropane

C5H9Cl3 — CID 87671492

IUPAC1,1,3-trichloro-2,2-dimethylpropane
SMILESCC(C)(CCl)C(Cl)Cl
InChIInChI=1S/C5H9Cl3/c1-5(2,3-6)4(7)8/h4H,3H2,1-2H3
InChIKeyHKMJXIZEQHUUSD-UHFFFAOYSA-N
MW175.49 g/mol
LogP3.06
Rot. Bonds2

About 1,1,3-trichloro-2,2-dimethylpropane

1,1,3-trichloro-2,2-dimethylpropane (PubChem CID 87671492) has the molecular formula C5H9Cl3 and a molecular weight of 175.49 g/mol. Its IUPAC name is 1,1,3-trichloro-2,2-dimethylpropane.

Molecular Properties

Compound Name1,1,3-trichloro-2,2-dimethylpropane
PubChem CID87671492
Molecular FormulaC5H9Cl3
Molecular Weight175.49 g/mol
Exact Mass173.98
IUPAC Name1,1,3-trichloro-2,2-dimethylpropane
SMILESCC(C)(CCl)C(Cl)Cl
InChIInChI=1S/C5H9Cl3/c1-5(2,3-6)4(7)8/h4H,3H2,1-2H3
InChIKeyHKMJXIZEQHUUSD-UHFFFAOYSA-N
XLogP3.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.49
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,1,3-trichloro-2,2-dimethylpropane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,3-trichloro-2,2-dimethylpropane?
The IUPAC name of 1,1,3-trichloro-2,2-dimethylpropane (CID 87671492) is 1,1,3-trichloro-2,2-dimethylpropane.
What is the SMILES notation for 1,1,3-trichloro-2,2-dimethylpropane?
The canonical SMILES for 1,1,3-trichloro-2,2-dimethylpropane is CC(C)(CCl)C(Cl)Cl.
What is the InChIKey of 1,1,3-trichloro-2,2-dimethylpropane?
The InChIKey is HKMJXIZEQHUUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9Cl3/c1-5(2,3-6)4(7)8/h4H,3H2,1-2H3.
What are the key properties of 1,1,3-trichloro-2,2-dimethylpropane?
1,1,3-trichloro-2,2-dimethylpropane has a molecular weight of 175.49 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-trichloro-2,2-dimethylpropane is sourced from PubChem (CID 87671492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).