4-ethoxy-1,1,1-trifluorobut-3-en-2-one

C12H14F6O4 — CID 159823844

IUPAC4-ethoxy-1,1,1-trifluorobut-3-en-2-one
SMILESCCOC=CC(=O)C(F)(F)F.CCOC=CC(=O)C(F)(F)F
InChIInChI=1S/2C6H7F3O2/c2*1-2-11-4-3-5(10)6(7,8)9/h2*3-4H,2H2,1H3
InChIKeyNMORVCUGEZIBKI-UHFFFAOYSA-N
MW336.23 g/mol
LogP3.34
Rot. Bonds6

About 4-ethoxy-1,1,1-trifluorobut-3-en-2-one

4-ethoxy-1,1,1-trifluorobut-3-en-2-one (PubChem CID 159823844) has the molecular formula C12H14F6O4 and a molecular weight of 336.23 g/mol. Its IUPAC name is 4-ethoxy-1,1,1-trifluorobut-3-en-2-one.

Molecular Properties

Compound Name4-ethoxy-1,1,1-trifluorobut-3-en-2-one
PubChem CID159823844
Molecular FormulaC12H14F6O4
Molecular Weight336.23 g/mol
Exact Mass336.08
IUPAC Name4-ethoxy-1,1,1-trifluorobut-3-en-2-one
SMILESCCOC=CC(=O)C(F)(F)F.CCOC=CC(=O)C(F)(F)F
InChIInChI=1S/2C6H7F3O2/c2*1-2-11-4-3-5(10)6(7,8)9/h2*3-4H,2H2,1H3
InChIKeyNMORVCUGEZIBKI-UHFFFAOYSA-N
XLogP3.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

4-chloro-1-ethoxy-4,5,5,5-tetrafluoropent-1-en-3-one
CID 123496761
1,1,1-trifluoro-4-[(2-methylpropan-2-yl)oxy]but-3-en-2-one
CID 86181399
(E)-1,1,1-trifluoro-4-phenylmethoxybut-3-en-2-one
CID 11053414
ethanol;3-ethoxyprop-2-enoic acid
CID 173210904
ethanol;3-ethoxyprop-2-enoic acid
CID 173050245
CID 88648696
CID 88648696
tert-butyl (E)-4-ethoxy-2-oxobut-3-enoate
CID 167733695
methyl 4-ethoxy-2-oxobut-3-enoate
CID 54443622
ethyl (E,2Z)-6,6,6-trifluoro-2-(1-hydroxyethylidene)-5-oxohex-3-enoate
CID 170661182
ethenyl (E)-3-ethoxyprop-2-enoate
CID 142695290
1,1,1-trifluoro-4-hydroxybut-3-en-2-one
CID 28764950
(E)-1,5-diethoxy(1,5-13C2)pent-1-en-3-one
CID 25214411

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-1,1,1-trifluorobut-3-en-2-one?
The IUPAC name of 4-ethoxy-1,1,1-trifluorobut-3-en-2-one (CID 159823844) is 4-ethoxy-1,1,1-trifluorobut-3-en-2-one.
What is the SMILES notation for 4-ethoxy-1,1,1-trifluorobut-3-en-2-one?
The canonical SMILES for 4-ethoxy-1,1,1-trifluorobut-3-en-2-one is CCOC=CC(=O)C(F)(F)F.CCOC=CC(=O)C(F)(F)F.
What is the InChIKey of 4-ethoxy-1,1,1-trifluorobut-3-en-2-one?
The InChIKey is NMORVCUGEZIBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H7F3O2/c2*1-2-11-4-3-5(10)6(7,8)9/h2*3-4H,2H2,1H3.
What are the key properties of 4-ethoxy-1,1,1-trifluorobut-3-en-2-one?
4-ethoxy-1,1,1-trifluorobut-3-en-2-one has a molecular weight of 336.23 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-1,1,1-trifluorobut-3-en-2-one is sourced from PubChem (CID 159823844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).