4-chloro-4,4-difluorobutan-2-one

C4H5ClF2O — CID 536783

IUPAC4-chloro-4,4-difluorobutan-2-one
SMILESCC(=O)CC(F)(F)Cl
InChIInChI=1S/C4H5ClF2O/c1-3(8)2-4(5,6)7/h2H2,1H3
InChIKeySMCIAOVKUXCWGS-UHFFFAOYSA-N
MW142.53 g/mol
LogP1.80
Rot. Bonds2

About 4-chloro-4,4-difluorobutan-2-one

4-chloro-4,4-difluorobutan-2-one (PubChem CID 536783) has the molecular formula C4H5ClF2O and a molecular weight of 142.53 g/mol. Its IUPAC name is 4-chloro-4,4-difluorobutan-2-one.

Molecular Properties

Compound Name4-chloro-4,4-difluorobutan-2-one
PubChem CID536783
Molecular FormulaC4H5ClF2O
Molecular Weight142.53 g/mol
Exact Mass142.00
IUPAC Name4-chloro-4,4-difluorobutan-2-one
SMILESCC(=O)CC(F)(F)Cl
InChIInChI=1S/C4H5ClF2O/c1-3(8)2-4(5,6)7/h2H2,1H3
InChIKeySMCIAOVKUXCWGS-UHFFFAOYSA-N
XLogP1.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.53
LogP ≤ 51.80
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 4-chloro-4,4-difluorobutan-2-one?
The IUPAC name of 4-chloro-4,4-difluorobutan-2-one (CID 536783) is 4-chloro-4,4-difluorobutan-2-one.
What is the SMILES notation for 4-chloro-4,4-difluorobutan-2-one?
The canonical SMILES for 4-chloro-4,4-difluorobutan-2-one is CC(=O)CC(F)(F)Cl.
What is the InChIKey of 4-chloro-4,4-difluorobutan-2-one?
The InChIKey is SMCIAOVKUXCWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5ClF2O/c1-3(8)2-4(5,6)7/h2H2,1H3.
What are the key properties of 4-chloro-4,4-difluorobutan-2-one?
4-chloro-4,4-difluorobutan-2-one has a molecular weight of 142.53 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-4,4-difluorobutan-2-one is sourced from PubChem (CID 536783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).