3-(2,2,3,3,3-pentafluoropropoxy)but-3-en-2-one

C7H7F5O2 — CID 71773826

IUPAC3-(2,2,3,3,3-pentafluoropropoxy)but-3-en-2-one
SMILESC=C(OCC(F)(F)C(F)(F)F)C(C)=O
InChIInChI=1S/C7H7F5O2/c1-4(13)5(2)14-3-6(8,9)7(10,11)12/h2-3H2,1H3
InChIKeyVHJAPYPGZGTDDO-UHFFFAOYSA-N
MW218.12 g/mol
LogP2.30
Rot. Bonds4

About 3-(2,2,3,3,3-pentafluoropropoxy)but-3-en-2-one

3-(2,2,3,3,3-pentafluoropropoxy)but-3-en-2-one (PubChem CID 71773826) has the molecular formula C7H7F5O2 and a molecular weight of 218.12 g/mol. Its IUPAC name is 3-(2,2,3,3,3-pentafluoropropoxy)but-3-en-2-one.

Molecular Properties

Compound Name3-(2,2,3,3,3-pentafluoropropoxy)but-3-en-2-one
PubChem CID71773826
Molecular FormulaC7H7F5O2
Molecular Weight218.12 g/mol
Exact Mass218.04
IUPAC Name3-(2,2,3,3,3-pentafluoropropoxy)but-3-en-2-one
SMILESC=C(OCC(F)(F)C(F)(F)F)C(C)=O
InChIInChI=1S/C7H7F5O2/c1-4(13)5(2)14-3-6(8,9)7(10,11)12/h2-3H2,1H3
InChIKeyVHJAPYPGZGTDDO-UHFFFAOYSA-N
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.12
LogP ≤ 52.30
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2,3,3,3-pentafluoropropoxy)but-3-en-2-one?
The IUPAC name of 3-(2,2,3,3,3-pentafluoropropoxy)but-3-en-2-one (CID 71773826) is 3-(2,2,3,3,3-pentafluoropropoxy)but-3-en-2-one.
What is the SMILES notation for 3-(2,2,3,3,3-pentafluoropropoxy)but-3-en-2-one?
The canonical SMILES for 3-(2,2,3,3,3-pentafluoropropoxy)but-3-en-2-one is C=C(OCC(F)(F)C(F)(F)F)C(C)=O.
What is the InChIKey of 3-(2,2,3,3,3-pentafluoropropoxy)but-3-en-2-one?
The InChIKey is VHJAPYPGZGTDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F5O2/c1-4(13)5(2)14-3-6(8,9)7(10,11)12/h2-3H2,1H3.
What are the key properties of 3-(2,2,3,3,3-pentafluoropropoxy)but-3-en-2-one?
3-(2,2,3,3,3-pentafluoropropoxy)but-3-en-2-one has a molecular weight of 218.12 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,3,3,3-pentafluoropropoxy)but-3-en-2-one is sourced from PubChem (CID 71773826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).