2-ethyl-4,4,4-trifluorobut-2-enoate

C6H6F3O2- — CID 53430222

IUPAC2-ethyl-4,4,4-trifluorobut-2-enoate
SMILESCCC(=CC(F)(F)F)C(=O)[O-]
InChIInChI=1S/C6H7F3O2/c1-2-4(5(10)11)3-6(7,8)9/h3H,2H2,1H3,(H,10,11)/p-1
InChIKeyYUCGDISABATVHK-UHFFFAOYSA-M
MW167.11 g/mol
LogP0.63
Rot. Bonds2

About 2-ethyl-4,4,4-trifluorobut-2-enoate

2-ethyl-4,4,4-trifluorobut-2-enoate (PubChem CID 53430222) has the molecular formula C6H6F3O2- and a molecular weight of 167.11 g/mol. Its IUPAC name is 2-ethyl-4,4,4-trifluorobut-2-enoate.

Molecular Properties

Compound Name2-ethyl-4,4,4-trifluorobut-2-enoate
PubChem CID53430222
Molecular FormulaC6H6F3O2-
Molecular Weight167.11 g/mol
Exact Mass167.03
IUPAC Name2-ethyl-4,4,4-trifluorobut-2-enoate
SMILESCCC(=CC(F)(F)F)C(=O)[O-]
InChIInChI=1S/C6H7F3O2/c1-2-4(5(10)11)3-6(7,8)9/h3H,2H2,1H3,(H,10,11)/p-1
InChIKeyYUCGDISABATVHK-UHFFFAOYSA-M
XLogP0.63
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.11
LogP ≤ 50.63
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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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4,4,4-trifluorobut-2-enoate?
The IUPAC name of 2-ethyl-4,4,4-trifluorobut-2-enoate (CID 53430222) is 2-ethyl-4,4,4-trifluorobut-2-enoate.
What is the SMILES notation for 2-ethyl-4,4,4-trifluorobut-2-enoate?
The canonical SMILES for 2-ethyl-4,4,4-trifluorobut-2-enoate is CCC(=CC(F)(F)F)C(=O)[O-].
What is the InChIKey of 2-ethyl-4,4,4-trifluorobut-2-enoate?
The InChIKey is YUCGDISABATVHK-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H7F3O2/c1-2-4(5(10)11)3-6(7,8)9/h3H,2H2,1H3,(H,10,11)/p-1.
What are the key properties of 2-ethyl-4,4,4-trifluorobut-2-enoate?
2-ethyl-4,4,4-trifluorobut-2-enoate has a molecular weight of 167.11 g/mol, XLogP of 0.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4,4,4-trifluorobut-2-enoate is sourced from PubChem (CID 53430222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).