1,1,1-trichloropropane

C3H5Cl3 — CID 24622

IUPAC1,1,1-trichloropropane
SMILESCCC(Cl)(Cl)Cl
InChIInChI=1S/C3H5Cl3/c1-2-3(4,5)6/h2H2,1H3
InChIKeyAVGQTJUPLKNPQP-UHFFFAOYSA-N
MW147.43 g/mol
LogP2.77
Rot. Bonds

About 1,1,1-trichloropropane

1,1,1-trichloropropane (PubChem CID 24622) has the molecular formula C3H5Cl3 and a molecular weight of 147.43 g/mol. Its IUPAC name is 1,1,1-trichloropropane.

Molecular Properties

Compound Name1,1,1-trichloropropane
PubChem CID24622
Molecular FormulaC3H5Cl3
Molecular Weight147.43 g/mol
Exact Mass145.95
IUPAC Name1,1,1-trichloropropane
SMILESCCC(Cl)(Cl)Cl
InChIInChI=1S/C3H5Cl3/c1-2-3(4,5)6/h2H2,1H3
InChIKeyAVGQTJUPLKNPQP-UHFFFAOYSA-N
XLogP2.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.43
LogP ≤ 52.77
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-trichloropropane?
The IUPAC name of 1,1,1-trichloropropane (CID 24622) is 1,1,1-trichloropropane.
What is the SMILES notation for 1,1,1-trichloropropane?
The canonical SMILES for 1,1,1-trichloropropane is CCC(Cl)(Cl)Cl.
What is the InChIKey of 1,1,1-trichloropropane?
The InChIKey is AVGQTJUPLKNPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5Cl3/c1-2-3(4,5)6/h2H2,1H3.
What are the key properties of 1,1,1-trichloropropane?
1,1,1-trichloropropane has a molecular weight of 147.43 g/mol, XLogP of 2.77, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trichloropropane is sourced from PubChem (CID 24622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).