4-[chloro(difluoro)methyl]oxetan-2-one

C4H3ClF2O2 — CID 15348834

IUPAC4-[chloro(difluoro)methyl]oxetan-2-one
SMILESO=C1CC(C(F)(F)Cl)O1
InChIInChI=1S/C4H3ClF2O2/c5-4(6,7)2-1-3(8)9-2/h2H,1H2
InChIKeyYWQUFFOJVHDEHS-UHFFFAOYSA-N
MW156.51 g/mol
LogP1.13
Rot. Bonds1

About 4-[chloro(difluoro)methyl]oxetan-2-one

4-[chloro(difluoro)methyl]oxetan-2-one (PubChem CID 15348834) has the molecular formula C4H3ClF2O2 and a molecular weight of 156.51 g/mol. Its IUPAC name is 4-[chloro(difluoro)methyl]oxetan-2-one.

Molecular Properties

Compound Name4-[chloro(difluoro)methyl]oxetan-2-one
PubChem CID15348834
Molecular FormulaC4H3ClF2O2
Molecular Weight156.51 g/mol
Exact Mass155.98
IUPAC Name4-[chloro(difluoro)methyl]oxetan-2-one
SMILESO=C1CC(C(F)(F)Cl)O1
InChIInChI=1S/C4H3ClF2O2/c5-4(6,7)2-1-3(8)9-2/h2H,1H2
InChIKeyYWQUFFOJVHDEHS-UHFFFAOYSA-N
XLogP1.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.51
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[chloro(difluoro)methyl]oxetan-2-one?
The IUPAC name of 4-[chloro(difluoro)methyl]oxetan-2-one (CID 15348834) is 4-[chloro(difluoro)methyl]oxetan-2-one.
What is the SMILES notation for 4-[chloro(difluoro)methyl]oxetan-2-one?
The canonical SMILES for 4-[chloro(difluoro)methyl]oxetan-2-one is O=C1CC(C(F)(F)Cl)O1.
What is the InChIKey of 4-[chloro(difluoro)methyl]oxetan-2-one?
The InChIKey is YWQUFFOJVHDEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3ClF2O2/c5-4(6,7)2-1-3(8)9-2/h2H,1H2.
What are the key properties of 4-[chloro(difluoro)methyl]oxetan-2-one?
4-[chloro(difluoro)methyl]oxetan-2-one has a molecular weight of 156.51 g/mol, XLogP of 1.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[chloro(difluoro)methyl]oxetan-2-one is sourced from PubChem (CID 15348834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).