ethyl (Z)-3-[3-(1,3-dioxolan-2-yl)phenyl]-4,4,4-trifluorobut-2-enoate

C15H15F3O4 — CID 67696259

IUPACethyl (Z)-3-[3-(1,3-dioxolan-2-yl)phenyl]-4,4,4-trifluorobut-2-enoate
SMILESCCOC(=O)/C=C(/c1cccc(C2OCCO2)c1)C(F)(F)F
InChIInChI=1S/C15H15F3O4/c1-2-20-13(19)9-12(15(16,17)18)10-4-3-5-11(8-10)14-21-6-7-22-14/h3-5,8-9,14H,2,6-7H2,1H3/b12-9-
InChIKeyVTUWKUWABUEWLK-XFXZXTDPSA-N
MW316.28 g/mol
LogP3.24
Rot. Bonds4

About ethyl (Z)-3-[3-(1,3-dioxolan-2-yl)phenyl]-4,4,4-trifluorobut-2-enoate

ethyl (Z)-3-[3-(1,3-dioxolan-2-yl)phenyl]-4,4,4-trifluorobut-2-enoate (PubChem CID 67696259) has the molecular formula C15H15F3O4 and a molecular weight of 316.28 g/mol. Its IUPAC name is ethyl (Z)-3-[3-(1,3-dioxolan-2-yl)phenyl]-4,4,4-trifluorobut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[3-(1,3-dioxolan-2-yl)phenyl]-4,4,4-trifluorobut-2-enoate
PubChem CID67696259
Molecular FormulaC15H15F3O4
Molecular Weight316.28 g/mol
Exact Mass316.09
IUPAC Nameethyl (Z)-3-[3-(1,3-dioxolan-2-yl)phenyl]-4,4,4-trifluorobut-2-enoate
SMILESCCOC(=O)/C=C(/c1cccc(C2OCCO2)c1)C(F)(F)F
InChIInChI=1S/C15H15F3O4/c1-2-20-13(19)9-12(15(16,17)18)10-4-3-5-11(8-10)14-21-6-7-22-14/h3-5,8-9,14H,2,6-7H2,1H3/b12-9-
InChIKeyVTUWKUWABUEWLK-XFXZXTDPSA-N
XLogP3.24
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-4,4,4-trifluoro-3-(4-methylphenyl)but-2-enoate
CID 12063996
ethyl (E)-3-(4-chlorophenyl)-4,4,4-trifluorobut-2-enoate
CID 11277437
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-(1,3-dioxolan-2-yl)benzoate
CID 71907743
1-[3-(1,3-dioxan-2-yl)phenyl]ethanone
CID 59248607
ethyl (Z)-3-(1,3-dioxan-2-ylmethyl)-4,4,4-trifluorobut-2-enoate
CID 102318867
[3-(1,3-dioxolan-2-yl)phenyl]-(3,4,5-trifluorophenyl)methanone
CID 24726696
(NZ)-N-[[3-(1,3-dioxolan-2-yl)phenyl]-(4-ethoxyphenyl)methylidene]hydroxylamine
CID 142932462
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(1,3-dioxolan-2-yl)benzoate
CID 97246711
ethyl 3-(1,3-dioxolan-2-ylmethyl)benzoate
CID 24727470
ethyl 3-(trifluoromethyl)pent-2-enoate
CID 76705621
ethyl (Z)-3-(3-fluorophenyl)-3-methoxyprop-2-enoate
CID 122235883
ethyl 3-amino-3-[3-(trifluoromethyl)anilino]prop-2-enoate
CID 2774309

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[3-(1,3-dioxolan-2-yl)phenyl]-4,4,4-trifluorobut-2-enoate?
The IUPAC name of ethyl (Z)-3-[3-(1,3-dioxolan-2-yl)phenyl]-4,4,4-trifluorobut-2-enoate (CID 67696259) is ethyl (Z)-3-[3-(1,3-dioxolan-2-yl)phenyl]-4,4,4-trifluorobut-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[3-(1,3-dioxolan-2-yl)phenyl]-4,4,4-trifluorobut-2-enoate?
The canonical SMILES for ethyl (Z)-3-[3-(1,3-dioxolan-2-yl)phenyl]-4,4,4-trifluorobut-2-enoate is CCOC(=O)/C=C(/c1cccc(C2OCCO2)c1)C(F)(F)F.
What is the InChIKey of ethyl (Z)-3-[3-(1,3-dioxolan-2-yl)phenyl]-4,4,4-trifluorobut-2-enoate?
The InChIKey is VTUWKUWABUEWLK-XFXZXTDPSA-N. The full InChI is InChI=1S/C15H15F3O4/c1-2-20-13(19)9-12(15(16,17)18)10-4-3-5-11(8-10)14-21-6-7-22-14/h3-5,8-9,14H,2,6-7H2,1H3/b12-9-.
What are the key properties of ethyl (Z)-3-[3-(1,3-dioxolan-2-yl)phenyl]-4,4,4-trifluorobut-2-enoate?
ethyl (Z)-3-[3-(1,3-dioxolan-2-yl)phenyl]-4,4,4-trifluorobut-2-enoate has a molecular weight of 316.28 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[3-(1,3-dioxolan-2-yl)phenyl]-4,4,4-trifluorobut-2-enoate is sourced from PubChem (CID 67696259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).