1,1,1-trichloropropane;trihydrochloride

C3H8Cl6 — CID 175077591

IUPAC1,1,1-trichloropropane;trihydrochloride
SMILESCCC(Cl)(Cl)Cl.Cl.Cl.Cl
InChIInChI=1S/C3H5Cl3.3ClH/c1-2-3(4,5)6;;;/h2H2,1H3;3*1H
InChIKeyZXXZZTVUFHEUSU-UHFFFAOYSA-N
MW256.81 g/mol
LogP4.03
Rot. Bonds

About 1,1,1-trichloropropane;trihydrochloride

1,1,1-trichloropropane;trihydrochloride (PubChem CID 175077591) has the molecular formula C3H8Cl6 and a molecular weight of 256.81 g/mol. Its IUPAC name is 1,1,1-trichloropropane;trihydrochloride.

Molecular Properties

Compound Name1,1,1-trichloropropane;trihydrochloride
PubChem CID175077591
Molecular FormulaC3H8Cl6
Molecular Weight256.81 g/mol
Exact Mass253.88
IUPAC Name1,1,1-trichloropropane;trihydrochloride
SMILESCCC(Cl)(Cl)Cl.Cl.Cl.Cl
InChIInChI=1S/C3H5Cl3.3ClH/c1-2-3(4,5)6;;;/h2H2,1H3;3*1H
InChIKeyZXXZZTVUFHEUSU-UHFFFAOYSA-N
XLogP4.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.81
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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acetic acid;bis(1,1,1-trichloropropane)
CID 173372937
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CID 173429794
1,1,2-trichloroethene;1,1,1-trichloropropane
CID 19861673
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CID 88619841
1-chloro-1-N,1-N'-diethylpropane-1,1-diamine;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trichloropropane;trihydrochloride?
The IUPAC name of 1,1,1-trichloropropane;trihydrochloride (CID 175077591) is 1,1,1-trichloropropane;trihydrochloride.
What is the SMILES notation for 1,1,1-trichloropropane;trihydrochloride?
The canonical SMILES for 1,1,1-trichloropropane;trihydrochloride is CCC(Cl)(Cl)Cl.Cl.Cl.Cl.
What is the InChIKey of 1,1,1-trichloropropane;trihydrochloride?
The InChIKey is ZXXZZTVUFHEUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5Cl3.3ClH/c1-2-3(4,5)6;;;/h2H2,1H3;3*1H.
What are the key properties of 1,1,1-trichloropropane;trihydrochloride?
1,1,1-trichloropropane;trihydrochloride has a molecular weight of 256.81 g/mol, XLogP of 4.03, 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;trihydrochloride is sourced from PubChem (CID 175077591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).