1,1,1-trichlorobutan-2-one

C4H5Cl3O — CID 3852920

IUPAC1,1,1-trichlorobutan-2-one
SMILESCCC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C4H5Cl3O/c1-2-3(8)4(5,6)7/h2H2,1H3
InChIKeyZJYIVQQAVUHTJE-UHFFFAOYSA-N
MW175.44 g/mol
LogP2.34
Rot. Bonds1

About 1,1,1-trichlorobutan-2-one

1,1,1-trichlorobutan-2-one (PubChem CID 3852920) has the molecular formula C4H5Cl3O and a molecular weight of 175.44 g/mol. Its IUPAC name is 1,1,1-trichlorobutan-2-one.

Molecular Properties

Compound Name1,1,1-trichlorobutan-2-one
PubChem CID3852920
Molecular FormulaC4H5Cl3O
Molecular Weight175.44 g/mol
Exact Mass173.94
IUPAC Name1,1,1-trichlorobutan-2-one
SMILESCCC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C4H5Cl3O/c1-2-3(8)4(5,6)7/h2H2,1H3
InChIKeyZJYIVQQAVUHTJE-UHFFFAOYSA-N
XLogP2.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.44
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-trichlorobutan-2-one?
The IUPAC name of 1,1,1-trichlorobutan-2-one (CID 3852920) is 1,1,1-trichlorobutan-2-one.
What is the SMILES notation for 1,1,1-trichlorobutan-2-one?
The canonical SMILES for 1,1,1-trichlorobutan-2-one is CCC(=O)C(Cl)(Cl)Cl.
What is the InChIKey of 1,1,1-trichlorobutan-2-one?
The InChIKey is ZJYIVQQAVUHTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5Cl3O/c1-2-3(8)4(5,6)7/h2H2,1H3.
What are the key properties of 1,1,1-trichlorobutan-2-one?
1,1,1-trichlorobutan-2-one has a molecular weight of 175.44 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trichlorobutan-2-one is sourced from PubChem (CID 3852920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).