4-chloro-4-fluorobutan-2-one

C4H6ClFO — CID 12656801

IUPAC4-chloro-4-fluorobutan-2-one
SMILESCC(=O)CC(F)Cl
InChIInChI=1S/C4H6ClFO/c1-3(7)2-4(5)6/h4H,2H2,1H3
InChIKeyNAPPSNPNYLZMNO-UHFFFAOYSA-N
MW124.54 g/mol
LogP1.50
Rot. Bonds2

About 4-chloro-4-fluorobutan-2-one

4-chloro-4-fluorobutan-2-one (PubChem CID 12656801) has the molecular formula C4H6ClFO and a molecular weight of 124.54 g/mol. Its IUPAC name is 4-chloro-4-fluorobutan-2-one.

Molecular Properties

Compound Name4-chloro-4-fluorobutan-2-one
PubChem CID12656801
Molecular FormulaC4H6ClFO
Molecular Weight124.54 g/mol
Exact Mass124.01
IUPAC Name4-chloro-4-fluorobutan-2-one
SMILESCC(=O)CC(F)Cl
InChIInChI=1S/C4H6ClFO/c1-3(7)2-4(5)6/h4H,2H2,1H3
InChIKeyNAPPSNPNYLZMNO-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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Related Compounds

1-Chloro-3-pentanone
CID 96526
Chloromethyl ethyl ketone
CID 69219
4-Chloro-2-butanone
CID 80608
1,3-Dichlorobutan-2-one
CID 86055
1-Chloro-3,3-difluorobutan-2-one
CID 54537559
1-Chloro-3-fluoro-3-methylbutan-2-one
CID 12742559
1-Chloro-4,4,4-trifluorobutan-2-one
CID 14471032
4-Chloro-4,4-difluoro-2-butanone
CID 536783
1-Chlorobutane-2,3-dione
CID 79680
1-Chloro-1-fluorobutan-2-one
CID 12545132
2-Chloro-1,2,2-trifluoroethyl methyl ketone
CID 12646273
4-Chloro-1,1,1-trifluorobutan-2-one
CID 12936265

Frequently Asked Questions

What is the IUPAC name of 4-chloro-4-fluorobutan-2-one?
The IUPAC name of 4-chloro-4-fluorobutan-2-one (CID 12656801) is 4-chloro-4-fluorobutan-2-one.
What is the SMILES notation for 4-chloro-4-fluorobutan-2-one?
The canonical SMILES for 4-chloro-4-fluorobutan-2-one is CC(=O)CC(F)Cl.
What is the InChIKey of 4-chloro-4-fluorobutan-2-one?
The InChIKey is NAPPSNPNYLZMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6ClFO/c1-3(7)2-4(5)6/h4H,2H2,1H3.
What are the key properties of 4-chloro-4-fluorobutan-2-one?
4-chloro-4-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 4-chloro-4-fluorobutan-2-one is sourced from PubChem (CID 12656801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).