1-(2,2-difluorooxetan-3-yl)oxybut-3-en-2-one

C7H8F2O3 — CID 118482975

IUPAC1-(2,2-difluorooxetan-3-yl)oxybut-3-en-2-one
SMILESC=CC(=O)COC1COC1(F)F
InChIInChI=1S/C7H8F2O3/c1-2-5(10)3-11-6-4-12-7(6,8)9/h2,6H,1,3-4H2
InChIKeyFETFAURGJJUQCZ-UHFFFAOYSA-N
MW178.13 g/mol
LogP0.75
Rot. Bonds4

About 1-(2,2-difluorooxetan-3-yl)oxybut-3-en-2-one

1-(2,2-difluorooxetan-3-yl)oxybut-3-en-2-one (PubChem CID 118482975) has the molecular formula C7H8F2O3 and a molecular weight of 178.13 g/mol. Its IUPAC name is 1-(2,2-difluorooxetan-3-yl)oxybut-3-en-2-one.

Molecular Properties

Compound Name1-(2,2-difluorooxetan-3-yl)oxybut-3-en-2-one
PubChem CID118482975
Molecular FormulaC7H8F2O3
Molecular Weight178.13 g/mol
Exact Mass178.04
IUPAC Name1-(2,2-difluorooxetan-3-yl)oxybut-3-en-2-one
SMILESC=CC(=O)COC1COC1(F)F
InChIInChI=1S/C7H8F2O3/c1-2-5(10)3-11-6-4-12-7(6,8)9/h2,6H,1,3-4H2
InChIKeyFETFAURGJJUQCZ-UHFFFAOYSA-N
XLogP0.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.13
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(1,1,2-Trifluoroethoxy)but-3-en-2-one
CID 89187449
4-(2,2,4-Trifluorooxetan-3-yl)oxypent-1-en-3-one
CID 118482916
1-[2-(Trifluoromethyl)oxetan-3-yl]oxybut-3-en-2-one
CID 118482927
4-(2,2,4,4-Tetrafluorooxetan-3-yl)oxypent-1-en-3-one
CID 118482928
1-(2,2,4,4-Tetrafluorooxetan-3-yl)oxybut-3-en-2-one
CID 118482954
1-(2,2,4-Trifluorooxetan-3-yl)oxybut-3-en-2-one
CID 118482956
1-[2-(1,1,2,2,2-Pentafluoroethyl)oxetan-3-yl]oxybut-3-en-2-one
CID 118482965
4-(2,2-Difluorooxetan-3-yl)oxypent-1-en-3-one
CID 118482985
4-[2-(Trifluoromethyl)oxetan-3-yl]oxypent-1-en-3-one
CID 118483019
4-(2,4-Difluorooxetan-3-yl)oxypent-1-en-3-one
CID 175048414
1-(2,2,2-Trifluoroethoxy)but-3-en-2-one
CID 103214206
1-(2,2,3,3-Tetrafluoropropoxy)but-3-en-2-one
CID 103473719

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluorooxetan-3-yl)oxybut-3-en-2-one?
The IUPAC name of 1-(2,2-difluorooxetan-3-yl)oxybut-3-en-2-one (CID 118482975) is 1-(2,2-difluorooxetan-3-yl)oxybut-3-en-2-one.
What is the SMILES notation for 1-(2,2-difluorooxetan-3-yl)oxybut-3-en-2-one?
The canonical SMILES for 1-(2,2-difluorooxetan-3-yl)oxybut-3-en-2-one is C=CC(=O)COC1COC1(F)F.
What is the InChIKey of 1-(2,2-difluorooxetan-3-yl)oxybut-3-en-2-one?
The InChIKey is FETFAURGJJUQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F2O3/c1-2-5(10)3-11-6-4-12-7(6,8)9/h2,6H,1,3-4H2.
What are the key properties of 1-(2,2-difluorooxetan-3-yl)oxybut-3-en-2-one?
1-(2,2-difluorooxetan-3-yl)oxybut-3-en-2-one has a molecular weight of 178.13 g/mol, XLogP of 0.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluorooxetan-3-yl)oxybut-3-en-2-one is sourced from PubChem (CID 118482975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).