ethyl 4,4,4-trifluoro-3-methoxybut-2-enoate

C7H9F3O3 — CID 2758867

IUPACethyl 4,4,4-trifluoro-3-methoxybut-2-enoate
SMILESCCOC(=O)C=C(OC)C(F)(F)F
InChIInChI=1S/C7H9F3O3/c1-3-13-6(11)4-5(12-2)7(8,9)10/h4H,3H2,1-2H3
InChIKeyWLLCYFXBJYFXQQ-UHFFFAOYSA-N
MW198.14 g/mol
LogP1.64
Rot. Bonds3

About ethyl 4,4,4-trifluoro-3-methoxybut-2-enoate

ethyl 4,4,4-trifluoro-3-methoxybut-2-enoate (PubChem CID 2758867) has the molecular formula C7H9F3O3 and a molecular weight of 198.14 g/mol. Its IUPAC name is ethyl 4,4,4-trifluoro-3-methoxybut-2-enoate.

Molecular Properties

Compound Nameethyl 4,4,4-trifluoro-3-methoxybut-2-enoate
PubChem CID2758867
Molecular FormulaC7H9F3O3
Molecular Weight198.14 g/mol
Exact Mass198.05
IUPAC Nameethyl 4,4,4-trifluoro-3-methoxybut-2-enoate
SMILESCCOC(=O)C=C(OC)C(F)(F)F
InChIInChI=1S/C7H9F3O3/c1-3-13-6(11)4-5(12-2)7(8,9)10/h4H,3H2,1-2H3
InChIKeyWLLCYFXBJYFXQQ-UHFFFAOYSA-N
XLogP1.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.14
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,4-trifluoro-3-methoxybut-2-enoate?
The IUPAC name of ethyl 4,4,4-trifluoro-3-methoxybut-2-enoate (CID 2758867) is ethyl 4,4,4-trifluoro-3-methoxybut-2-enoate.
What is the SMILES notation for ethyl 4,4,4-trifluoro-3-methoxybut-2-enoate?
The canonical SMILES for ethyl 4,4,4-trifluoro-3-methoxybut-2-enoate is CCOC(=O)C=C(OC)C(F)(F)F.
What is the InChIKey of ethyl 4,4,4-trifluoro-3-methoxybut-2-enoate?
The InChIKey is WLLCYFXBJYFXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O3/c1-3-13-6(11)4-5(12-2)7(8,9)10/h4H,3H2,1-2H3.
What are the key properties of ethyl 4,4,4-trifluoro-3-methoxybut-2-enoate?
ethyl 4,4,4-trifluoro-3-methoxybut-2-enoate has a molecular weight of 198.14 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,4-trifluoro-3-methoxybut-2-enoate is sourced from PubChem (CID 2758867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).