(E)-1-ethoxy-5,5,5-trifluoro-4-(trifluoromethyl)pent-1-en-3-one

C8H8F6O2 — CID 11391038

IUPAC(E)-1-ethoxy-5,5,5-trifluoro-4-(trifluoromethyl)pent-1-en-3-one
SMILESCCO/C=C/C(=O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H8F6O2/c1-2-16-4-3-5(15)6(7(9,10)11)8(12,13)14/h3-4,6H,2H2,1H3/b4-3+
InChIKeyKGQZOWDBTNLUIK-ONEGZZNKSA-N
MW250.14 g/mol
LogP2.85
Rot. Bonds4

About (E)-1-ethoxy-5,5,5-trifluoro-4-(trifluoromethyl)pent-1-en-3-one

(E)-1-ethoxy-5,5,5-trifluoro-4-(trifluoromethyl)pent-1-en-3-one (PubChem CID 11391038) has the molecular formula C8H8F6O2 and a molecular weight of 250.14 g/mol. Its IUPAC name is (E)-1-ethoxy-5,5,5-trifluoro-4-(trifluoromethyl)pent-1-en-3-one.

Molecular Properties

Compound Name(E)-1-ethoxy-5,5,5-trifluoro-4-(trifluoromethyl)pent-1-en-3-one
PubChem CID11391038
Molecular FormulaC8H8F6O2
Molecular Weight250.14 g/mol
Exact Mass250.04
IUPAC Name(E)-1-ethoxy-5,5,5-trifluoro-4-(trifluoromethyl)pent-1-en-3-one
SMILESCCO/C=C/C(=O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H8F6O2/c1-2-16-4-3-5(15)6(7(9,10)11)8(12,13)14/h3-4,6H,2H2,1H3/b4-3+
InChIKeyKGQZOWDBTNLUIK-ONEGZZNKSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.14
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (E)-1-ethoxy-5,5,5-trifluoro-4-(trifluoromethyl)pent-1-en-3-one?
The IUPAC name of (E)-1-ethoxy-5,5,5-trifluoro-4-(trifluoromethyl)pent-1-en-3-one (CID 11391038) is (E)-1-ethoxy-5,5,5-trifluoro-4-(trifluoromethyl)pent-1-en-3-one.
What is the SMILES notation for (E)-1-ethoxy-5,5,5-trifluoro-4-(trifluoromethyl)pent-1-en-3-one?
The canonical SMILES for (E)-1-ethoxy-5,5,5-trifluoro-4-(trifluoromethyl)pent-1-en-3-one is CCO/C=C/C(=O)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of (E)-1-ethoxy-5,5,5-trifluoro-4-(trifluoromethyl)pent-1-en-3-one?
The InChIKey is KGQZOWDBTNLUIK-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H8F6O2/c1-2-16-4-3-5(15)6(7(9,10)11)8(12,13)14/h3-4,6H,2H2,1H3/b4-3+.
What are the key properties of (E)-1-ethoxy-5,5,5-trifluoro-4-(trifluoromethyl)pent-1-en-3-one?
(E)-1-ethoxy-5,5,5-trifluoro-4-(trifluoromethyl)pent-1-en-3-one has a molecular weight of 250.14 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-ethoxy-5,5,5-trifluoro-4-(trifluoromethyl)pent-1-en-3-one is sourced from PubChem (CID 11391038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).