1-(2,2-difluorooxetan-3-yl)oxy-3-methylbut-3-en-2-one

C8H10F2O3 — CID 118482978

IUPAC1-(2,2-difluorooxetan-3-yl)oxy-3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)COC1COC1(F)F
InChIInChI=1S/C8H10F2O3/c1-5(2)6(11)3-12-7-4-13-8(7,9)10/h7H,1,3-4H2,2H3
InChIKeyBRIUOXRAJFDTCY-UHFFFAOYSA-N
MW192.16 g/mol
LogP1.14
Rot. Bonds4

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

1-(2,2-difluorooxetan-3-yl)oxy-3-methylbut-3-en-2-one (PubChem CID 118482978) has the molecular formula C8H10F2O3 and a molecular weight of 192.16 g/mol. Its IUPAC name is 1-(2,2-difluorooxetan-3-yl)oxy-3-methylbut-3-en-2-one.

Molecular Properties

Compound Name1-(2,2-difluorooxetan-3-yl)oxy-3-methylbut-3-en-2-one
PubChem CID118482978
Molecular FormulaC8H10F2O3
Molecular Weight192.16 g/mol
Exact Mass192.06
IUPAC Name1-(2,2-difluorooxetan-3-yl)oxy-3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)COC1COC1(F)F
InChIInChI=1S/C8H10F2O3/c1-5(2)6(11)3-12-7-4-13-8(7,9)10/h7H,1,3-4H2,2H3
InChIKeyBRIUOXRAJFDTCY-UHFFFAOYSA-N
XLogP1.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.16
LogP ≤ 51.14
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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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluorooxetan-3-yl)oxy-3-methylbut-3-en-2-one?
The IUPAC name of 1-(2,2-difluorooxetan-3-yl)oxy-3-methylbut-3-en-2-one (CID 118482978) is 1-(2,2-difluorooxetan-3-yl)oxy-3-methylbut-3-en-2-one.
What is the SMILES notation for 1-(2,2-difluorooxetan-3-yl)oxy-3-methylbut-3-en-2-one?
The canonical SMILES for 1-(2,2-difluorooxetan-3-yl)oxy-3-methylbut-3-en-2-one is C=C(C)C(=O)COC1COC1(F)F.
What is the InChIKey of 1-(2,2-difluorooxetan-3-yl)oxy-3-methylbut-3-en-2-one?
The InChIKey is BRIUOXRAJFDTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2O3/c1-5(2)6(11)3-12-7-4-13-8(7,9)10/h7H,1,3-4H2,2H3.
What are the key properties of 1-(2,2-difluorooxetan-3-yl)oxy-3-methylbut-3-en-2-one?
1-(2,2-difluorooxetan-3-yl)oxy-3-methylbut-3-en-2-one has a molecular weight of 192.16 g/mol, XLogP of 1.14, 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)oxy-3-methylbut-3-en-2-one is sourced from PubChem (CID 118482978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).