4-(trifluoromethyl)oxetan-2-one

C4H3F3O2 — CID 54520542

IUPAC4-(trifluoromethyl)oxetan-2-one
SMILESO=C1CC(C(F)(F)F)O1
InChIInChI=1S/C4H3F3O2/c5-4(6,7)2-1-3(8)9-2/h2H,1H2
InChIKeyYPMKFZXZRPOEEI-UHFFFAOYSA-N
MW140.06 g/mol
LogP0.86
Rot. Bonds

About 4-(trifluoromethyl)oxetan-2-one

4-(trifluoromethyl)oxetan-2-one (PubChem CID 54520542) has the molecular formula C4H3F3O2 and a molecular weight of 140.06 g/mol. Its IUPAC name is 4-(trifluoromethyl)oxetan-2-one.

Molecular Properties

Compound Name4-(trifluoromethyl)oxetan-2-one
PubChem CID54520542
Molecular FormulaC4H3F3O2
Molecular Weight140.06 g/mol
Exact Mass140.01
IUPAC Name4-(trifluoromethyl)oxetan-2-one
SMILESO=C1CC(C(F)(F)F)O1
InChIInChI=1S/C4H3F3O2/c5-4(6,7)2-1-3(8)9-2/h2H,1H2
InChIKeyYPMKFZXZRPOEEI-UHFFFAOYSA-N
XLogP0.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.06
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)oxetan-2-one?
The IUPAC name of 4-(trifluoromethyl)oxetan-2-one (CID 54520542) is 4-(trifluoromethyl)oxetan-2-one.
What is the SMILES notation for 4-(trifluoromethyl)oxetan-2-one?
The canonical SMILES for 4-(trifluoromethyl)oxetan-2-one is O=C1CC(C(F)(F)F)O1.
What is the InChIKey of 4-(trifluoromethyl)oxetan-2-one?
The InChIKey is YPMKFZXZRPOEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3F3O2/c5-4(6,7)2-1-3(8)9-2/h2H,1H2.
What are the key properties of 4-(trifluoromethyl)oxetan-2-one?
4-(trifluoromethyl)oxetan-2-one has a molecular weight of 140.06 g/mol, XLogP of 0.86, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)oxetan-2-one is sourced from PubChem (CID 54520542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).