3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)but-3-en-2-one

C7H6F6O2 — CID 71773649

IUPAC3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)but-3-en-2-one
SMILESC=C(OC(C(F)(F)F)C(F)(F)F)C(C)=O
InChIInChI=1S/C7H6F6O2/c1-3(14)4(2)15-5(6(8,9)10)7(11,12)13/h5H,2H2,1H3
InChIKeyOCGMNNJMIMVDMW-UHFFFAOYSA-N
MW236.11 g/mol
LogP2.60
Rot. Bonds3

About 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)but-3-en-2-one

3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)but-3-en-2-one (PubChem CID 71773649) has the molecular formula C7H6F6O2 and a molecular weight of 236.11 g/mol. Its IUPAC name is 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)but-3-en-2-one.

Molecular Properties

Compound Name3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)but-3-en-2-one
PubChem CID71773649
Molecular FormulaC7H6F6O2
Molecular Weight236.11 g/mol
Exact Mass236.03
IUPAC Name3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)but-3-en-2-one
SMILESC=C(OC(C(F)(F)F)C(F)(F)F)C(C)=O
InChIInChI=1S/C7H6F6O2/c1-3(14)4(2)15-5(6(8,9)10)7(11,12)13/h5H,2H2,1H3
InChIKeyOCGMNNJMIMVDMW-UHFFFAOYSA-N
XLogP2.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.11
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)but-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)but-3-en-2-one?
The IUPAC name of 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)but-3-en-2-one (CID 71773649) is 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)but-3-en-2-one.
What is the SMILES notation for 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)but-3-en-2-one?
The canonical SMILES for 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)but-3-en-2-one is C=C(OC(C(F)(F)F)C(F)(F)F)C(C)=O.
What is the InChIKey of 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)but-3-en-2-one?
The InChIKey is OCGMNNJMIMVDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F6O2/c1-3(14)4(2)15-5(6(8,9)10)7(11,12)13/h5H,2H2,1H3.
What are the key properties of 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)but-3-en-2-one?
3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)but-3-en-2-one has a molecular weight of 236.11 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)but-3-en-2-one is sourced from PubChem (CID 71773649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).