ethyl (Z)-2-fluoro-5-phenyl-3-(trifluoromethyl)pent-2-en-4-ynoate

C14H10F4O2 — CID 15321242

IUPACethyl (Z)-2-fluoro-5-phenyl-3-(trifluoromethyl)pent-2-en-4-ynoate
SMILESCCOC(=O)/C(F)=C(\C#Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C14H10F4O2/c1-2-20-13(19)12(15)11(14(16,17)18)9-8-10-6-4-3-5-7-10/h3-7H,2H2,1H3/b12-11-
InChIKeyJOHFTTMBAXODLY-QXMHVHEDSA-N
MW286.22 g/mol
LogP3.39
Rot. Bonds2

About ethyl (Z)-2-fluoro-5-phenyl-3-(trifluoromethyl)pent-2-en-4-ynoate

ethyl (Z)-2-fluoro-5-phenyl-3-(trifluoromethyl)pent-2-en-4-ynoate (PubChem CID 15321242) has the molecular formula C14H10F4O2 and a molecular weight of 286.22 g/mol. Its IUPAC name is ethyl (Z)-2-fluoro-5-phenyl-3-(trifluoromethyl)pent-2-en-4-ynoate.

Molecular Properties

Compound Nameethyl (Z)-2-fluoro-5-phenyl-3-(trifluoromethyl)pent-2-en-4-ynoate
PubChem CID15321242
Molecular FormulaC14H10F4O2
Molecular Weight286.22 g/mol
Exact Mass286.06
IUPAC Nameethyl (Z)-2-fluoro-5-phenyl-3-(trifluoromethyl)pent-2-en-4-ynoate
SMILESCCOC(=O)/C(F)=C(\C#Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C14H10F4O2/c1-2-20-13(19)12(15)11(14(16,17)18)9-8-10-6-4-3-5-7-10/h3-7H,2H2,1H3/b12-11-
InChIKeyJOHFTTMBAXODLY-QXMHVHEDSA-N
XLogP3.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.22
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-2-fluoro-3-phenylbut-2-enoate
CID 12705934
ethyl 2-fluoro-2,4-diphenylbut-3-ynoate
CID 14533826
ethyl (2R)-2-hydroxy-10-phenyl-2-(trifluoromethyl)deca-3,5,7,9-tetraynoate
CID 134943720
ethyl 4-(4-phenylbuta-1,3-diynyl)benzoate
CID 25052516
ethyl 2-acetyl-2-methyl-3-methylidene-5-phenylpent-4-ynoate
CID 101376632
[(E)-4-ethyl-3-(trifluoromethyl)oct-3-en-1-ynyl]benzene
CID 159391346
ethyl 3,3,3-trifluoro-2-phenyliminopropanoate
CID 15273553
dibenzyl (2E,4E)-2,5-difluoro-3,4-bis(trifluoromethyl)hexa-2,4-dienedioate
CID 102108055
[(E)-4-(benzenesulfonyl)-5-ethoxy-6,6,6-trifluoro-1-phenylhex-4-en-1-yn-3-yl] acetate
CID 10718450
ethyl (E)-2,4,4,4-tetrafluoro-3-(1H-pyrrol-2-yl)but-2-enoate
CID 125476498
ethyl 2,5-dimethyl-3-(2-phenylethynyl)hexa-3,4-dienoate
CID 10778324
ethyl 3-phenylprop-2-ynoate;tris(2,3,4,5,6-pentafluorophenyl)borane
CID 139256864

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-fluoro-5-phenyl-3-(trifluoromethyl)pent-2-en-4-ynoate?
The IUPAC name of ethyl (Z)-2-fluoro-5-phenyl-3-(trifluoromethyl)pent-2-en-4-ynoate (CID 15321242) is ethyl (Z)-2-fluoro-5-phenyl-3-(trifluoromethyl)pent-2-en-4-ynoate.
What is the SMILES notation for ethyl (Z)-2-fluoro-5-phenyl-3-(trifluoromethyl)pent-2-en-4-ynoate?
The canonical SMILES for ethyl (Z)-2-fluoro-5-phenyl-3-(trifluoromethyl)pent-2-en-4-ynoate is CCOC(=O)/C(F)=C(\C#Cc1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl (Z)-2-fluoro-5-phenyl-3-(trifluoromethyl)pent-2-en-4-ynoate?
The InChIKey is JOHFTTMBAXODLY-QXMHVHEDSA-N. The full InChI is InChI=1S/C14H10F4O2/c1-2-20-13(19)12(15)11(14(16,17)18)9-8-10-6-4-3-5-7-10/h3-7H,2H2,1H3/b12-11-.
What are the key properties of ethyl (Z)-2-fluoro-5-phenyl-3-(trifluoromethyl)pent-2-en-4-ynoate?
ethyl (Z)-2-fluoro-5-phenyl-3-(trifluoromethyl)pent-2-en-4-ynoate has a molecular weight of 286.22 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-fluoro-5-phenyl-3-(trifluoromethyl)pent-2-en-4-ynoate is sourced from PubChem (CID 15321242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).