2,2,3,3,3-pentafluoropropyl 2-phenylprop-2-enoate

C12H9F5O2 — CID 54262346

IUPAC2,2,3,3,3-pentafluoropropyl 2-phenylprop-2-enoate
SMILESC=C(C(=O)OCC(F)(F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C12H9F5O2/c1-8(9-5-3-2-4-6-9)10(18)19-7-11(13,14)12(15,16)17/h2-6H,1,7H2
InChIKeyREJMMXSSCQLOLZ-UHFFFAOYSA-N
MW280.19 g/mol
LogP3.44
Rot. Bonds4

About 2,2,3,3,3-pentafluoropropyl 2-phenylprop-2-enoate

2,2,3,3,3-pentafluoropropyl 2-phenylprop-2-enoate (PubChem CID 54262346) has the molecular formula C12H9F5O2 and a molecular weight of 280.19 g/mol. Its IUPAC name is 2,2,3,3,3-pentafluoropropyl 2-phenylprop-2-enoate.

Molecular Properties

Compound Name2,2,3,3,3-pentafluoropropyl 2-phenylprop-2-enoate
PubChem CID54262346
Molecular FormulaC12H9F5O2
Molecular Weight280.19 g/mol
Exact Mass280.05
IUPAC Name2,2,3,3,3-pentafluoropropyl 2-phenylprop-2-enoate
SMILESC=C(C(=O)OCC(F)(F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C12H9F5O2/c1-8(9-5-3-2-4-6-9)10(18)19-7-11(13,14)12(15,16)17/h2-6H,1,7H2
InChIKeyREJMMXSSCQLOLZ-UHFFFAOYSA-N
XLogP3.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.19
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 2,2,3,3,3-pentafluoropropyl 2-phenylprop-2-enoate?
The IUPAC name of 2,2,3,3,3-pentafluoropropyl 2-phenylprop-2-enoate (CID 54262346) is 2,2,3,3,3-pentafluoropropyl 2-phenylprop-2-enoate.
What is the SMILES notation for 2,2,3,3,3-pentafluoropropyl 2-phenylprop-2-enoate?
The canonical SMILES for 2,2,3,3,3-pentafluoropropyl 2-phenylprop-2-enoate is C=C(C(=O)OCC(F)(F)C(F)(F)F)c1ccccc1.
What is the InChIKey of 2,2,3,3,3-pentafluoropropyl 2-phenylprop-2-enoate?
The InChIKey is REJMMXSSCQLOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F5O2/c1-8(9-5-3-2-4-6-9)10(18)19-7-11(13,14)12(15,16)17/h2-6H,1,7H2.
What are the key properties of 2,2,3,3,3-pentafluoropropyl 2-phenylprop-2-enoate?
2,2,3,3,3-pentafluoropropyl 2-phenylprop-2-enoate has a molecular weight of 280.19 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,3-pentafluoropropyl 2-phenylprop-2-enoate is sourced from PubChem (CID 54262346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).