1,1,1,3-tetrachloropropane

C3H4Cl4 — CID 14056

IUPAC1,1,1,3-tetrachloropropane
SMILESClCCC(Cl)(Cl)Cl
InChIInChI=1S/C3H4Cl4/c4-2-1-3(5,6)7/h1-2H2
InChIKeyUTACNSITJSJFHA-UHFFFAOYSA-N
MW181.88 g/mol
LogP2.99
Rot. Bonds1

About 1,1,1,3-tetrachloropropane

1,1,1,3-tetrachloropropane (PubChem CID 14056) has the molecular formula C3H4Cl4 and a molecular weight of 181.88 g/mol. Its IUPAC name is 1,1,1,3-tetrachloropropane.

Molecular Properties

Compound Name1,1,1,3-tetrachloropropane
PubChem CID14056
Molecular FormulaC3H4Cl4
Molecular Weight181.88 g/mol
Exact Mass179.91
IUPAC Name1,1,1,3-tetrachloropropane
SMILESClCCC(Cl)(Cl)Cl
InChIInChI=1S/C3H4Cl4/c4-2-1-3(5,6)7/h1-2H2
InChIKeyUTACNSITJSJFHA-UHFFFAOYSA-N
XLogP2.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.88
LogP ≤ 52.99
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 1,1,1,3-tetrachloropropane?
The IUPAC name of 1,1,1,3-tetrachloropropane (CID 14056) is 1,1,1,3-tetrachloropropane.
What is the SMILES notation for 1,1,1,3-tetrachloropropane?
The canonical SMILES for 1,1,1,3-tetrachloropropane is ClCCC(Cl)(Cl)Cl.
What is the InChIKey of 1,1,1,3-tetrachloropropane?
The InChIKey is UTACNSITJSJFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4Cl4/c4-2-1-3(5,6)7/h1-2H2.
What are the key properties of 1,1,1,3-tetrachloropropane?
1,1,1,3-tetrachloropropane has a molecular weight of 181.88 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3-tetrachloropropane is sourced from PubChem (CID 14056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).