ethyl 2-(trifluoromethyl)pent-2-enoate

C8H11F3O2 — CID 141220106

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

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

ethyl 2-(trifluoromethyl)pent-2-enoate (PubChem CID 141220106) has the molecular formula C8H11F3O2 and a molecular weight of 196.17 g/mol. Its IUPAC name is ethyl 2-(trifluoromethyl)pent-2-enoate.

Molecular Properties

Compound Nameethyl 2-(trifluoromethyl)pent-2-enoate
PubChem CID141220106
Molecular FormulaC8H11F3O2
Molecular Weight196.17 g/mol
Exact Mass196.07
IUPAC Nameethyl 2-(trifluoromethyl)pent-2-enoate
SMILESCCC=C(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C8H11F3O2/c1-3-5-6(8(9,10)11)7(12)13-4-2/h5H,3-4H2,1-2H3
InChIKeyBGFFVWOJKRAOBG-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 2-tert-butylpent-2-enoate
CID 174841205
ethyl 3-hydroxy-2-(trifluoromethyl)prop-2-enoate
CID 174696365
ethyl (E)-5-phenyl-2-(trifluoromethyl)pent-2-enoate
CID 143963074
(2E,4E)-4-(trifluoromethyl)hepta-2,4-dien-3-amine
CID 144962675
ethyl (Z)-2-fluoropent-2-enoate
CID 14691806
ethyl (E)-4-oxo-4-phenyl-2-(trifluoromethyl)but-2-enoate
CID 102449794
ethyl (E)-2-methylpent-2-enoate
CID 6436311
ethyl 3-amino-3-ethoxy-2-(trifluoromethyl)prop-2-enoate
CID 150072714
ethyl (E)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]but-2-enoate
CID 143930726
ethyl (E)-2-ethyl-4,4,4-trifluorobut-2-enoate
CID 10821704
ethyl 2-ethylidene-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecanoate
CID 155682591
ethyl 2-(dimethylaminomethylidene)-4,4,4-trifluorobutanoate
CID 150951259

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(trifluoromethyl)pent-2-enoate?
The IUPAC name of ethyl 2-(trifluoromethyl)pent-2-enoate (CID 141220106) is ethyl 2-(trifluoromethyl)pent-2-enoate.
What is the SMILES notation for ethyl 2-(trifluoromethyl)pent-2-enoate?
The canonical SMILES for ethyl 2-(trifluoromethyl)pent-2-enoate is CCC=C(C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl 2-(trifluoromethyl)pent-2-enoate?
The InChIKey is BGFFVWOJKRAOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O2/c1-3-5-6(8(9,10)11)7(12)13-4-2/h5H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(trifluoromethyl)pent-2-enoate?
ethyl 2-(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 2-(trifluoromethyl)pent-2-enoate is sourced from PubChem (CID 141220106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).