1,1,4-trichlorobut-1-ene

C4H5Cl3 — CID 10866623

IUPAC1,1,4-trichlorobut-1-ene
SMILESClCCC=C(Cl)Cl
InChIInChI=1S/C4H5Cl3/c5-3-1-2-4(6)7/h2H,1,3H2
InChIKeyCVLVVCWCZJRIHC-UHFFFAOYSA-N
MW159.44 g/mol
LogP2.93
Rot. Bonds2

About 1,1,4-trichlorobut-1-ene

1,1,4-trichlorobut-1-ene (PubChem CID 10866623) has the molecular formula C4H5Cl3 and a molecular weight of 159.44 g/mol. Its IUPAC name is 1,1,4-trichlorobut-1-ene.

Molecular Properties

Compound Name1,1,4-trichlorobut-1-ene
PubChem CID10866623
Molecular FormulaC4H5Cl3
Molecular Weight159.44 g/mol
Exact Mass157.95
IUPAC Name1,1,4-trichlorobut-1-ene
SMILESClCCC=C(Cl)Cl
InChIInChI=1S/C4H5Cl3/c5-3-1-2-4(6)7/h2H,1,3H2
InChIKeyCVLVVCWCZJRIHC-UHFFFAOYSA-N
XLogP2.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.44
LogP ≤ 52.93
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-trichlorobut-1-ene?
The IUPAC name of 1,1,4-trichlorobut-1-ene (CID 10866623) is 1,1,4-trichlorobut-1-ene.
What is the SMILES notation for 1,1,4-trichlorobut-1-ene?
The canonical SMILES for 1,1,4-trichlorobut-1-ene is ClCCC=C(Cl)Cl.
What is the InChIKey of 1,1,4-trichlorobut-1-ene?
The InChIKey is CVLVVCWCZJRIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5Cl3/c5-3-1-2-4(6)7/h2H,1,3H2.
What are the key properties of 1,1,4-trichlorobut-1-ene?
1,1,4-trichlorobut-1-ene has a molecular weight of 159.44 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,4-trichlorobut-1-ene is sourced from PubChem (CID 10866623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).