2,2,2-trifluoroethyl (Z)-2-acetyloxy-3-phenylprop-2-enoate

C13H11F3O4 — CID 102380610

IUPAC2,2,2-trifluoroethyl (Z)-2-acetyloxy-3-phenylprop-2-enoate
SMILESCC(=O)O/C(=C\c1ccccc1)C(=O)OCC(F)(F)F
InChIInChI=1S/C13H11F3O4/c1-9(17)20-11(7-10-5-3-2-4-6-10)12(18)19-8-13(14,15)16/h2-7H,8H2,1H3/b11-7-
InChIKeyMJEWZXCVCPYURH-XFFZJAGNSA-N
MW288.22 g/mol
LogP2.70
Rot. Bonds4

About 2,2,2-trifluoroethyl (Z)-2-acetyloxy-3-phenylprop-2-enoate

2,2,2-trifluoroethyl (Z)-2-acetyloxy-3-phenylprop-2-enoate (PubChem CID 102380610) has the molecular formula C13H11F3O4 and a molecular weight of 288.22 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (Z)-2-acetyloxy-3-phenylprop-2-enoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (Z)-2-acetyloxy-3-phenylprop-2-enoate
PubChem CID102380610
Molecular FormulaC13H11F3O4
Molecular Weight288.22 g/mol
Exact Mass288.06
IUPAC Name2,2,2-trifluoroethyl (Z)-2-acetyloxy-3-phenylprop-2-enoate
SMILESCC(=O)O/C(=C\c1ccccc1)C(=O)OCC(F)(F)F
InChIInChI=1S/C13H11F3O4/c1-9(17)20-11(7-10-5-3-2-4-6-10)12(18)19-8-13(14,15)16/h2-7H,8H2,1H3/b11-7-
InChIKeyMJEWZXCVCPYURH-XFFZJAGNSA-N
XLogP2.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1E,3E)-3-acetyloxy-1,4-diphenylbuta-1,3-dien-2-yl] acetate
CID 102523704
2-methoxyethyl 2-methoxy-3-phenylprop-2-enoate
CID 150649669
[(Z)-1-chloro-2-phenylethenyl] acetate
CID 101229126
[(Z)-1-(4-methylphenyl)-3-oxo-3-phenylprop-1-en-2-yl] acetate
CID 132576918
ethyl 2-phenoxy-3-phenylprop-2-enoate
CID 72829048
2-hydroxyethyl prop-2-enoate;styrene;2,2,2-trifluoroethyl 2-methylprop-2-enoate
CID 174793037
(2-methyl-3-phenylprop-2-enyl) acetate
CID 3085847
2,2,2-trifluoroethyl 2-(benzylideneamino)acetate
CID 102600153
ethyl (E)-2-butoxy-3-phenylprop-2-enoate
CID 70582415
[(Z)-3-methoxy-3-oxo-1-phenylprop-1-en-2-yl] benzoate
CID 134873004
ethyl 3-phenyl-2-(2-phenylethoxy)prop-2-enoate
CID 175073664
2,2,2-trifluoroethyl 2-methylprop-2-enoate;1,4-xylene
CID 67852922

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl (Z)-2-acetyloxy-3-phenylprop-2-enoate?
The IUPAC name of 2,2,2-trifluoroethyl (Z)-2-acetyloxy-3-phenylprop-2-enoate (CID 102380610) is 2,2,2-trifluoroethyl (Z)-2-acetyloxy-3-phenylprop-2-enoate.
What is the SMILES notation for 2,2,2-trifluoroethyl (Z)-2-acetyloxy-3-phenylprop-2-enoate?
The canonical SMILES for 2,2,2-trifluoroethyl (Z)-2-acetyloxy-3-phenylprop-2-enoate is CC(=O)O/C(=C\c1ccccc1)C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl (Z)-2-acetyloxy-3-phenylprop-2-enoate?
The InChIKey is MJEWZXCVCPYURH-XFFZJAGNSA-N. The full InChI is InChI=1S/C13H11F3O4/c1-9(17)20-11(7-10-5-3-2-4-6-10)12(18)19-8-13(14,15)16/h2-7H,8H2,1H3/b11-7-.
What are the key properties of 2,2,2-trifluoroethyl (Z)-2-acetyloxy-3-phenylprop-2-enoate?
2,2,2-trifluoroethyl (Z)-2-acetyloxy-3-phenylprop-2-enoate has a molecular weight of 288.22 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl (Z)-2-acetyloxy-3-phenylprop-2-enoate is sourced from PubChem (CID 102380610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).