ethyl (E)-4,4,4-trifluoro-3-(4-methylphenyl)but-2-enoate

C13H13F3O2 — CID 12063996

IUPACethyl (E)-4,4,4-trifluoro-3-(4-methylphenyl)but-2-enoate
SMILESCCOC(=O)/C=C(\c1ccc(C)cc1)C(F)(F)F
InChIInChI=1S/C13H13F3O2/c1-3-18-12(17)8-11(13(14,15)16)10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3/b11-8+
InChIKeyYXPPNOOGHDVGDM-DHZHZOJOSA-N
MW258.24 g/mol
LogP3.50
Rot. Bonds3

About ethyl (E)-4,4,4-trifluoro-3-(4-methylphenyl)but-2-enoate

ethyl (E)-4,4,4-trifluoro-3-(4-methylphenyl)but-2-enoate (PubChem CID 12063996) has the molecular formula C13H13F3O2 and a molecular weight of 258.24 g/mol. Its IUPAC name is ethyl (E)-4,4,4-trifluoro-3-(4-methylphenyl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4,4,4-trifluoro-3-(4-methylphenyl)but-2-enoate
PubChem CID12063996
Molecular FormulaC13H13F3O2
Molecular Weight258.24 g/mol
Exact Mass258.09
IUPAC Nameethyl (E)-4,4,4-trifluoro-3-(4-methylphenyl)but-2-enoate
SMILESCCOC(=O)/C=C(\c1ccc(C)cc1)C(F)(F)F
InChIInChI=1S/C13H13F3O2/c1-3-18-12(17)8-11(13(14,15)16)10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3/b11-8+
InChIKeyYXPPNOOGHDVGDM-DHZHZOJOSA-N
XLogP3.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-(4-chlorophenyl)-4,4,4-trifluorobut-2-enoate
CID 11277437
ethyl 3-hydroxy-3-(4-methylphenyl)prop-2-enoate
CID 71356233
ethyl (Z)-3-amino-3-(4-methylphenyl)prop-2-enoate
CID 12021527
ethyl 3-chloro-3-(4-methylphenyl)prop-2-enoate
CID 86586401
(Z)-3-(4-bromophenyl)-4,4,4-trifluoro-1-(4-methylphenyl)but-2-en-1-one
CID 86685853
ethyl (E)-3-cyano-3-(4-methylphenyl)prop-2-enoate
CID 6373114
ethyl (Z)-3-[3-(1,3-dioxolan-2-yl)phenyl]-4,4,4-trifluorobut-2-enoate
CID 67696259
ethyl (E)-3-(2-fluorophenyl)-3-(4-methylphenyl)prop-2-enoate
CID 10779406
ethyl (E)-3-[6-(trifluoromethyl)-3-pyridinyl]but-2-enoate
CID 148628577
ethyl (Z)-4,4,4-trifluoro-3-iodobut-2-enoate
CID 10870101
ethyl (2E)-3-methyl-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoate
CID 86633237
ethyl (E)-3-[4-(4-fluorophenyl)phenyl]but-2-enoate
CID 22557664

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4,4,4-trifluoro-3-(4-methylphenyl)but-2-enoate?
The IUPAC name of ethyl (E)-4,4,4-trifluoro-3-(4-methylphenyl)but-2-enoate (CID 12063996) is ethyl (E)-4,4,4-trifluoro-3-(4-methylphenyl)but-2-enoate.
What is the SMILES notation for ethyl (E)-4,4,4-trifluoro-3-(4-methylphenyl)but-2-enoate?
The canonical SMILES for ethyl (E)-4,4,4-trifluoro-3-(4-methylphenyl)but-2-enoate is CCOC(=O)/C=C(\c1ccc(C)cc1)C(F)(F)F.
What is the InChIKey of ethyl (E)-4,4,4-trifluoro-3-(4-methylphenyl)but-2-enoate?
The InChIKey is YXPPNOOGHDVGDM-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H13F3O2/c1-3-18-12(17)8-11(13(14,15)16)10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3/b11-8+.
What are the key properties of ethyl (E)-4,4,4-trifluoro-3-(4-methylphenyl)but-2-enoate?
ethyl (E)-4,4,4-trifluoro-3-(4-methylphenyl)but-2-enoate has a molecular weight of 258.24 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4,4,4-trifluoro-3-(4-methylphenyl)but-2-enoate is sourced from PubChem (CID 12063996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).