1-chloro-1-fluorobutan-2-one

C4H6ClFO — CID 12545132

IUPAC1-chloro-1-fluorobutan-2-one
SMILESCCC(=O)C(F)Cl
InChIInChI=1S/C4H6ClFO/c1-2-3(7)4(5)6/h4H,2H2,1H3
InChIKeyZQONCQCTKIPBQX-UHFFFAOYSA-N
MW124.54 g/mol
LogP1.50
Rot. Bonds2

About 1-chloro-1-fluorobutan-2-one

1-chloro-1-fluorobutan-2-one (PubChem CID 12545132) has the molecular formula C4H6ClFO and a molecular weight of 124.54 g/mol. Its IUPAC name is 1-chloro-1-fluorobutan-2-one.

Molecular Properties

Compound Name1-chloro-1-fluorobutan-2-one
PubChem CID12545132
Molecular FormulaC4H6ClFO
Molecular Weight124.54 g/mol
Exact Mass124.01
IUPAC Name1-chloro-1-fluorobutan-2-one
SMILESCCC(=O)C(F)Cl
InChIInChI=1S/C4H6ClFO/c1-2-3(7)4(5)6/h4H,2H2,1H3
InChIKeyZQONCQCTKIPBQX-UHFFFAOYSA-N
XLogP1.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.54
LogP ≤ 51.50
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-chloro-1-fluorobutan-2-one?
The IUPAC name of 1-chloro-1-fluorobutan-2-one (CID 12545132) is 1-chloro-1-fluorobutan-2-one.
What is the SMILES notation for 1-chloro-1-fluorobutan-2-one?
The canonical SMILES for 1-chloro-1-fluorobutan-2-one is CCC(=O)C(F)Cl.
What is the InChIKey of 1-chloro-1-fluorobutan-2-one?
The InChIKey is ZQONCQCTKIPBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6ClFO/c1-2-3(7)4(5)6/h4H,2H2,1H3.
What are the key properties of 1-chloro-1-fluorobutan-2-one?
1-chloro-1-fluorobutan-2-one has a molecular weight of 124.54 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-fluorobutan-2-one is sourced from PubChem (CID 12545132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).