ethyl 3-(trifluoromethyl)pent-2-enoate

C8H11F3O2 — CID 76705621

IUPACethyl 3-(trifluoromethyl)pent-2-enoate
SMILESCCOC(=O)C=C(CC)C(F)(F)F
InChIInChI=1S/C8H11F3O2/c1-3-6(8(9,10)11)5-7(12)13-4-2/h5H,3-4H2,1-2H3
InChIKeyCQJZLAJDJHFQIE-UHFFFAOYSA-N
MW196.17 g/mol
LogP2.45
Rot. Bonds3

About ethyl 3-(trifluoromethyl)pent-2-enoate

ethyl 3-(trifluoromethyl)pent-2-enoate (PubChem CID 76705621) has the molecular formula C8H11F3O2 and a molecular weight of 196.17 g/mol. Its IUPAC name is ethyl 3-(trifluoromethyl)pent-2-enoate.

Molecular Properties

Compound Nameethyl 3-(trifluoromethyl)pent-2-enoate
PubChem CID76705621
Molecular FormulaC8H11F3O2
Molecular Weight196.17 g/mol
Exact Mass196.07
IUPAC Nameethyl 3-(trifluoromethyl)pent-2-enoate
SMILESCCOC(=O)C=C(CC)C(F)(F)F
InChIInChI=1S/C8H11F3O2/c1-3-6(8(9,10)11)5-7(12)13-4-2/h5H,3-4H2,1-2H3
InChIKeyCQJZLAJDJHFQIE-UHFFFAOYSA-N
XLogP2.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.17
LogP ≤ 52.45
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 3-ethyl-4,4-dimethylpent-2-enoate
CID 71421624
ethyl (Z)-3-(1,3-dioxan-2-ylmethyl)-4,4,4-trifluorobut-2-enoate
CID 102318867
ethyl (Z)-4,4,4-trifluoro-3-iodobut-2-enoate
CID 10870101
ethyl 3-amino-4,4-difluoropent-2-enoate
CID 129278751
ethyl (2E,5E)-6,10-dimethyl-3-(trifluoromethyl)undeca-2,5,9-trienoate
CID 135008239
ethyl (Z)-3-bromo-3-fluoroprop-2-enoate
CID 15497380
ethyl (E)-3-cyclopentyl-4,4,4-trifluorobut-2-enoate
CID 15002816
ethyl (2E)-6-methyl-4-oxo-3-(trifluoromethyl)hepta-2,5-dienoate
CID 11196021
ethyl (Z)-5-chloro-4,4-bis(chloromethyl)-3-(trifluoromethyl)pent-2-enoate
CID 89438203
(E)-N,N-dimethyl-3-(trifluoromethyl)pent-2-enamide
CID 162574267
1-ethoxy-4,4,5,5,6,6,6-heptafluoro-1-oxohex-2-en-3-olate
CID 4292676
ethyl (E)-4,4,4-trifluoro-3-(4-methylphenyl)but-2-enoate
CID 12063996

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(trifluoromethyl)pent-2-enoate?
The IUPAC name of ethyl 3-(trifluoromethyl)pent-2-enoate (CID 76705621) is ethyl 3-(trifluoromethyl)pent-2-enoate.
What is the SMILES notation for ethyl 3-(trifluoromethyl)pent-2-enoate?
The canonical SMILES for ethyl 3-(trifluoromethyl)pent-2-enoate is CCOC(=O)C=C(CC)C(F)(F)F.
What is the InChIKey of ethyl 3-(trifluoromethyl)pent-2-enoate?
The InChIKey is CQJZLAJDJHFQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O2/c1-3-6(8(9,10)11)5-7(12)13-4-2/h5H,3-4H2,1-2H3.
What are the key properties of ethyl 3-(trifluoromethyl)pent-2-enoate?
ethyl 3-(trifluoromethyl)pent-2-enoate has a molecular weight of 196.17 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(trifluoromethyl)pent-2-enoate is sourced from PubChem (CID 76705621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).