1-(difluoromethoxy)but-3-en-2-one

C5H6F2O2 — CID 166878518

IUPAC1-(difluoromethoxy)but-3-en-2-one
SMILESC=CC(=O)COC(F)F
InChIInChI=1S/C5H6F2O2/c1-2-4(8)3-9-5(6)7/h2,5H,1,3H2
InChIKeyAQONPHQTZQKDOZ-UHFFFAOYSA-N
MW136.10 g/mol
LogP0.98
Rot. Bonds4

About 1-(difluoromethoxy)but-3-en-2-one

1-(difluoromethoxy)but-3-en-2-one (PubChem CID 166878518) has the molecular formula C5H6F2O2 and a molecular weight of 136.10 g/mol. Its IUPAC name is 1-(difluoromethoxy)but-3-en-2-one.

Molecular Properties

Compound Name1-(difluoromethoxy)but-3-en-2-one
PubChem CID166878518
Molecular FormulaC5H6F2O2
Molecular Weight136.10 g/mol
Exact Mass136.03
IUPAC Name1-(difluoromethoxy)but-3-en-2-one
SMILESC=CC(=O)COC(F)F
InChIInChI=1S/C5H6F2O2/c1-2-4(8)3-9-5(6)7/h2,5H,1,3H2
InChIKeyAQONPHQTZQKDOZ-UHFFFAOYSA-N
XLogP0.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.10
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(difluoromethoxy)but-3-en-2-one?
The IUPAC name of 1-(difluoromethoxy)but-3-en-2-one (CID 166878518) is 1-(difluoromethoxy)but-3-en-2-one.
What is the SMILES notation for 1-(difluoromethoxy)but-3-en-2-one?
The canonical SMILES for 1-(difluoromethoxy)but-3-en-2-one is C=CC(=O)COC(F)F.
What is the InChIKey of 1-(difluoromethoxy)but-3-en-2-one?
The InChIKey is AQONPHQTZQKDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F2O2/c1-2-4(8)3-9-5(6)7/h2,5H,1,3H2.
What are the key properties of 1-(difluoromethoxy)but-3-en-2-one?
1-(difluoromethoxy)but-3-en-2-one has a molecular weight of 136.10 g/mol, XLogP of 0.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethoxy)but-3-en-2-one is sourced from PubChem (CID 166878518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).