ethyl 3-hydroxy-2-(trifluoromethyl)prop-2-enoate

C6H7F3O3 — CID 174696365

IUPACethyl 3-hydroxy-2-(trifluoromethyl)prop-2-enoate
SMILESCCOC(=O)C(=CO)C(F)(F)F
InChIInChI=1S/C6H7F3O3/c1-2-12-5(11)4(3-10)6(7,8)9/h3,10H,2H2,1H3
InChIKeyALQGPZDUXRZRNU-UHFFFAOYSA-N
MW184.11 g/mol
LogP1.55
Rot. Bonds2

About ethyl 3-hydroxy-2-(trifluoromethyl)prop-2-enoate

ethyl 3-hydroxy-2-(trifluoromethyl)prop-2-enoate (PubChem CID 174696365) has the molecular formula C6H7F3O3 and a molecular weight of 184.11 g/mol. Its IUPAC name is ethyl 3-hydroxy-2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-2-(trifluoromethyl)prop-2-enoate
PubChem CID174696365
Molecular FormulaC6H7F3O3
Molecular Weight184.11 g/mol
Exact Mass184.03
IUPAC Nameethyl 3-hydroxy-2-(trifluoromethyl)prop-2-enoate
SMILESCCOC(=O)C(=CO)C(F)(F)F
InChIInChI=1S/C6H7F3O3/c1-2-12-5(11)4(3-10)6(7,8)9/h3,10H,2H2,1H3
InChIKeyALQGPZDUXRZRNU-UHFFFAOYSA-N
XLogP1.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.11
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(trifluoromethyl)pent-2-enoate
CID 141220106
ethyl 3-fluoro-3-methyl-2-oxobutanoate
CID 10511185
ethyl 2-(chloromethylidene)-4,4,4-trifluoro-3-oxobutanoate
CID 76566031
ethyl (E)-4-oxo-4-phenyl-2-(trifluoromethyl)but-2-enoate
CID 102449794
ethyl 3-bromo-3,3-difluoro-2-oxopropanoate
CID 122363843
ethyl 4,4,4-trifluoro-2-(methoxymethylidene)-3-oxobutanoate
CID 74965881
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 (2E)-2-(2,2,2-trifluoroacetyl)penta-2,4-dienoate
CID 134983172
sodium;ethyl 2-fluoro-3-hydroxyprop-2-enoate;hydride
CID 173046033
propyl 3-fluoro-2-(trifluoromethyl)prop-2-enoate
CID 54395399
ethyl (E)-5-phenyl-2-(trifluoromethyl)pent-2-enoate
CID 143963074
ethyl 3-amino-3-ethoxy-2-(trifluoromethyl)prop-2-enoate
CID 150072714

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of ethyl 3-hydroxy-2-(trifluoromethyl)prop-2-enoate (CID 174696365) is ethyl 3-hydroxy-2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-hydroxy-2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for ethyl 3-hydroxy-2-(trifluoromethyl)prop-2-enoate is CCOC(=O)C(=CO)C(F)(F)F.
What is the InChIKey of ethyl 3-hydroxy-2-(trifluoromethyl)prop-2-enoate?
The InChIKey is ALQGPZDUXRZRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3O3/c1-2-12-5(11)4(3-10)6(7,8)9/h3,10H,2H2,1H3.
What are the key properties of ethyl 3-hydroxy-2-(trifluoromethyl)prop-2-enoate?
ethyl 3-hydroxy-2-(trifluoromethyl)prop-2-enoate has a molecular weight of 184.11 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 174696365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).