ethyl [(E)-1,1,1-trifluoro-4-phenylbut-3-en-2-yl] carbonate

C13H13F3O3 — CID 101252473

IUPACethyl [(E)-1,1,1-trifluoro-4-phenylbut-3-en-2-yl] carbonate
SMILESCCOC(=O)OC(/C=C/c1ccccc1)C(F)(F)F
InChIInChI=1S/C13H13F3O3/c1-2-18-12(17)19-11(13(14,15)16)9-8-10-6-4-3-5-7-10/h3-9,11H,2H2,1H3/b9-8+
InChIKeyHZXURJLEHDUFEM-CMDGGOBGSA-N
MW274.24 g/mol
LogP3.80
Rot. Bonds4

About ethyl [(E)-1,1,1-trifluoro-4-phenylbut-3-en-2-yl] carbonate

ethyl [(E)-1,1,1-trifluoro-4-phenylbut-3-en-2-yl] carbonate (PubChem CID 101252473) has the molecular formula C13H13F3O3 and a molecular weight of 274.24 g/mol. Its IUPAC name is ethyl [(E)-1,1,1-trifluoro-4-phenylbut-3-en-2-yl] carbonate.

Molecular Properties

Compound Nameethyl [(E)-1,1,1-trifluoro-4-phenylbut-3-en-2-yl] carbonate
PubChem CID101252473
Molecular FormulaC13H13F3O3
Molecular Weight274.24 g/mol
Exact Mass274.08
IUPAC Nameethyl [(E)-1,1,1-trifluoro-4-phenylbut-3-en-2-yl] carbonate
SMILESCCOC(=O)OC(/C=C/c1ccccc1)C(F)(F)F
InChIInChI=1S/C13H13F3O3/c1-2-18-12(17)19-11(13(14,15)16)9-8-10-6-4-3-5-7-10/h3-9,11H,2H2,1H3/b9-8+
InChIKeyHZXURJLEHDUFEM-CMDGGOBGSA-N
XLogP3.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3,3-Diethoxy-1-propen-1-yl)benzene
CID 5356250
Cinnamaldehyde dimethyl acetal
CID 5463228
(3,3-Dimethoxypropen-1-yl)benzene
CID 20378
Ethyl 4,4,4-trifluoro-3-phenylbut-2-enoate
CID 10900854
ethyl (2Z)-3-trifluoromethyl-3-phenylprop-2-enoate
CID 12600305
3,3-Diethoxyprop-1-enylbenzene
CID 91340
Cinnamyl ethyl carbonate
CID 5355242
2-methyl-2-[(E)-2-phenylethenyl]-1,3-dioxolane
CID 6277770
2-Butenoic acid, 4,4,4-trifluoro-3-phenyl-, ethyl ester
CID 54315016
(3-Ethoxy-3,3-difluoro-1-propenyl)benzene
CID 5387445
2-Methylacetoxy-2-fluoro-1-phenylprop-1-ene
CID 5363797
O-Trifluoroacetyl cinnamyl alcohol
CID 5370655

Frequently Asked Questions

What is the IUPAC name of ethyl [(E)-1,1,1-trifluoro-4-phenylbut-3-en-2-yl] carbonate?
The IUPAC name of ethyl [(E)-1,1,1-trifluoro-4-phenylbut-3-en-2-yl] carbonate (CID 101252473) is ethyl [(E)-1,1,1-trifluoro-4-phenylbut-3-en-2-yl] carbonate.
What is the SMILES notation for ethyl [(E)-1,1,1-trifluoro-4-phenylbut-3-en-2-yl] carbonate?
The canonical SMILES for ethyl [(E)-1,1,1-trifluoro-4-phenylbut-3-en-2-yl] carbonate is CCOC(=O)OC(/C=C/c1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl [(E)-1,1,1-trifluoro-4-phenylbut-3-en-2-yl] carbonate?
The InChIKey is HZXURJLEHDUFEM-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H13F3O3/c1-2-18-12(17)19-11(13(14,15)16)9-8-10-6-4-3-5-7-10/h3-9,11H,2H2,1H3/b9-8+.
What are the key properties of ethyl [(E)-1,1,1-trifluoro-4-phenylbut-3-en-2-yl] carbonate?
ethyl [(E)-1,1,1-trifluoro-4-phenylbut-3-en-2-yl] carbonate has a molecular weight of 274.24 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [(E)-1,1,1-trifluoro-4-phenylbut-3-en-2-yl] carbonate is sourced from PubChem (CID 101252473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).