1,2,3-trichlorobutane

C4H7Cl3 — CID 29031

IUPAC1,2,3-trichlorobutane
SMILESCC(Cl)C(Cl)CCl
InChIInChI=1S/C4H7Cl3/c1-3(6)4(7)2-5/h3-4H,2H2,1H3
InChIKeyRMZZAEDPBSKZOM-UHFFFAOYSA-N
MW161.46 g/mol
LogP2.46
Rot. Bonds2

About 1,2,3-trichlorobutane

1,2,3-trichlorobutane (PubChem CID 29031) has the molecular formula C4H7Cl3 and a molecular weight of 161.46 g/mol. Its IUPAC name is 1,2,3-trichlorobutane.

Molecular Properties

Compound Name1,2,3-trichlorobutane
PubChem CID29031
Molecular FormulaC4H7Cl3
Molecular Weight161.46 g/mol
Exact Mass159.96
IUPAC Name1,2,3-trichlorobutane
SMILESCC(Cl)C(Cl)CCl
InChIInChI=1S/C4H7Cl3/c1-3(6)4(7)2-5/h3-4H,2H2,1H3
InChIKeyRMZZAEDPBSKZOM-UHFFFAOYSA-N
XLogP2.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.46
LogP ≤ 52.46
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 1,2,3-trichlorobutane?
The IUPAC name of 1,2,3-trichlorobutane (CID 29031) is 1,2,3-trichlorobutane.
What is the SMILES notation for 1,2,3-trichlorobutane?
The canonical SMILES for 1,2,3-trichlorobutane is CC(Cl)C(Cl)CCl.
What is the InChIKey of 1,2,3-trichlorobutane?
The InChIKey is RMZZAEDPBSKZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7Cl3/c1-3(6)4(7)2-5/h3-4H,2H2,1H3.
What are the key properties of 1,2,3-trichlorobutane?
1,2,3-trichlorobutane has a molecular weight of 161.46 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trichlorobutane is sourced from PubChem (CID 29031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).