ethyl (E)-5-phenyl-2-(trifluoromethyl)pent-2-enoate

C14H15F3O2 — CID 143963074

IUPACethyl (E)-5-phenyl-2-(trifluoromethyl)pent-2-enoate
SMILESCCOC(=O)/C(=C\CCc1ccccc1)C(F)(F)F
InChIInChI=1S/C14H15F3O2/c1-2-19-13(18)12(14(15,16)17)10-6-9-11-7-4-3-5-8-11/h3-5,7-8,10H,2,6,9H2,1H3/b12-10+
InChIKeyXRQLOTZNPIDGNC-ZRDIBKRKSA-N
MW272.27 g/mol
LogP3.67
Rot. Bonds5

About ethyl (E)-5-phenyl-2-(trifluoromethyl)pent-2-enoate

ethyl (E)-5-phenyl-2-(trifluoromethyl)pent-2-enoate (PubChem CID 143963074) has the molecular formula C14H15F3O2 and a molecular weight of 272.27 g/mol. Its IUPAC name is ethyl (E)-5-phenyl-2-(trifluoromethyl)pent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-5-phenyl-2-(trifluoromethyl)pent-2-enoate
PubChem CID143963074
Molecular FormulaC14H15F3O2
Molecular Weight272.27 g/mol
Exact Mass272.10
IUPAC Nameethyl (E)-5-phenyl-2-(trifluoromethyl)pent-2-enoate
SMILESCCOC(=O)/C(=C\CCc1ccccc1)C(F)(F)F
InChIInChI=1S/C14H15F3O2/c1-2-19-13(18)12(14(15,16)17)10-6-9-11-7-4-3-5-8-11/h3-5,7-8,10H,2,6,9H2,1H3/b12-10+
InChIKeyXRQLOTZNPIDGNC-ZRDIBKRKSA-N
XLogP3.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 53.67
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)-4-oxo-4-phenyl-2-(trifluoromethyl)but-2-enoate
CID 102449794
diethyl (2E)-2-(3-phenylpropylidene)butanedioate
CID 11011721
ethyl 2-(trifluoromethyl)pent-2-enoate
CID 141220106
(5,5,5-trifluoro-4-methylpent-3-enyl)benzene
CID 131871830
3-ethoxycarbonyl-5-phenylpent-2-enoic acid
CID 54034231
ethyl 2,2-difluoro-3-oxo-5-phenylpentanoate
CID 11436773
diethyl (Z)-2-(phenylmethoxycarbonylamino)-3-(trifluoromethyl)but-2-enedioate
CID 11349776
(2E,4E)-2-ethoxycarbonyl-7-phenylhepta-2,4-dienoic acid
CID 88730717
ethyl 5-phenyl-2-(2,2,2-trifluoroacetyl)pentanoate
CID 14435905
ethyl 3-hydroxy-2-(trifluoromethyl)prop-2-enoate
CID 174696365
2-phenylethyl 2-methyl-5-phenylpent-2-enoate
CID 174876813
ethyl 3-phenyl-2-(2-phenylethoxy)prop-2-enoate
CID 175073664

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5-phenyl-2-(trifluoromethyl)pent-2-enoate?
The IUPAC name of ethyl (E)-5-phenyl-2-(trifluoromethyl)pent-2-enoate (CID 143963074) is ethyl (E)-5-phenyl-2-(trifluoromethyl)pent-2-enoate.
What is the SMILES notation for ethyl (E)-5-phenyl-2-(trifluoromethyl)pent-2-enoate?
The canonical SMILES for ethyl (E)-5-phenyl-2-(trifluoromethyl)pent-2-enoate is CCOC(=O)/C(=C\CCc1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl (E)-5-phenyl-2-(trifluoromethyl)pent-2-enoate?
The InChIKey is XRQLOTZNPIDGNC-ZRDIBKRKSA-N. The full InChI is InChI=1S/C14H15F3O2/c1-2-19-13(18)12(14(15,16)17)10-6-9-11-7-4-3-5-8-11/h3-5,7-8,10H,2,6,9H2,1H3/b12-10+.
What are the key properties of ethyl (E)-5-phenyl-2-(trifluoromethyl)pent-2-enoate?
ethyl (E)-5-phenyl-2-(trifluoromethyl)pent-2-enoate has a molecular weight of 272.27 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-phenyl-2-(trifluoromethyl)pent-2-enoate is sourced from PubChem (CID 143963074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).