1,1,4-trichlorobutane

C4H7Cl3 — CID 3017657

IUPAC1,1,4-trichlorobutane
SMILESClCCCC(Cl)Cl
InChIInChI=1S/C4H7Cl3/c5-3-1-2-4(6)7/h4H,1-3H2
InChIKeyRDCXWDUHESIPFX-UHFFFAOYSA-N
MW161.46 g/mol
LogP2.81
Rot. Bonds3

About 1,1,4-trichlorobutane

1,1,4-trichlorobutane (PubChem CID 3017657) has the molecular formula C4H7Cl3 and a molecular weight of 161.46 g/mol. Its IUPAC name is 1,1,4-trichlorobutane.

Molecular Properties

Compound Name1,1,4-trichlorobutane
PubChem CID3017657
Molecular FormulaC4H7Cl3
Molecular Weight161.46 g/mol
Exact Mass159.96
IUPAC Name1,1,4-trichlorobutane
SMILESClCCCC(Cl)Cl
InChIInChI=1S/C4H7Cl3/c5-3-1-2-4(6)7/h4H,1-3H2
InChIKeyRDCXWDUHESIPFX-UHFFFAOYSA-N
XLogP2.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.46
LogP ≤ 52.81
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 1,1,4-trichlorobutane?
The IUPAC name of 1,1,4-trichlorobutane (CID 3017657) is 1,1,4-trichlorobutane.
What is the SMILES notation for 1,1,4-trichlorobutane?
The canonical SMILES for 1,1,4-trichlorobutane is ClCCCC(Cl)Cl.
What is the InChIKey of 1,1,4-trichlorobutane?
The InChIKey is RDCXWDUHESIPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7Cl3/c5-3-1-2-4(6)7/h4H,1-3H2.
What are the key properties of 1,1,4-trichlorobutane?
1,1,4-trichlorobutane has a molecular weight of 161.46 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,4-trichlorobutane is sourced from PubChem (CID 3017657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).