1,1,1,2-tetrachloropropane

C3H4Cl4 — CID 13131

IUPAC1,1,1,2-tetrachloropropane
SMILESCC(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C3H4Cl4/c1-2(4)3(5,6)7/h2H,1H3
InChIKeyFEKGWIHDBVDVSM-UHFFFAOYSA-N
MW181.88 g/mol
LogP2.98
Rot. Bonds

About 1,1,1,2-tetrachloropropane

1,1,1,2-tetrachloropropane (PubChem CID 13131) has the molecular formula C3H4Cl4 and a molecular weight of 181.88 g/mol. Its IUPAC name is 1,1,1,2-tetrachloropropane.

Molecular Properties

Compound Name1,1,1,2-tetrachloropropane
PubChem CID13131
Molecular FormulaC3H4Cl4
Molecular Weight181.88 g/mol
Exact Mass179.91
IUPAC Name1,1,1,2-tetrachloropropane
SMILESCC(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C3H4Cl4/c1-2(4)3(5,6)7/h2H,1H3
InChIKeyFEKGWIHDBVDVSM-UHFFFAOYSA-N
XLogP2.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.88
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,1,1,2-tetrachloropropane 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 1,1,1,2-tetrachloropropane?
The IUPAC name of 1,1,1,2-tetrachloropropane (CID 13131) is 1,1,1,2-tetrachloropropane.
What is the SMILES notation for 1,1,1,2-tetrachloropropane?
The canonical SMILES for 1,1,1,2-tetrachloropropane is CC(Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 1,1,1,2-tetrachloropropane?
The InChIKey is FEKGWIHDBVDVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4Cl4/c1-2(4)3(5,6)7/h2H,1H3.
What are the key properties of 1,1,1,2-tetrachloropropane?
1,1,1,2-tetrachloropropane has a molecular weight of 181.88 g/mol, XLogP of 2.98, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2-tetrachloropropane is sourced from PubChem (CID 13131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).