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

C6H7F3O2 — CID 175207558

IUPAC1-ethoxy-1,1,4-trifluorobut-3-en-2-one
SMILESCCOC(F)(F)C(=O)C=CF
InChIInChI=1S/C6H7F3O2/c1-2-11-6(8,9)5(10)3-4-7/h3-4H,2H2,1H3
InChIKeyGDCPZFUVOXHBDH-UHFFFAOYSA-N
MW168.11 g/mol
LogP1.67
Rot. Bonds4

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

1-ethoxy-1,1,4-trifluorobut-3-en-2-one (PubChem CID 175207558) has the molecular formula C6H7F3O2 and a molecular weight of 168.11 g/mol. Its IUPAC name is 1-ethoxy-1,1,4-trifluorobut-3-en-2-one.

Molecular Properties

Compound Name1-ethoxy-1,1,4-trifluorobut-3-en-2-one
PubChem CID175207558
Molecular FormulaC6H7F3O2
Molecular Weight168.11 g/mol
Exact Mass168.04
IUPAC Name1-ethoxy-1,1,4-trifluorobut-3-en-2-one
SMILESCCOC(F)(F)C(=O)C=CF
InChIInChI=1S/C6H7F3O2/c1-2-11-6(8,9)5(10)3-4-7/h3-4H,2H2,1H3
InChIKeyGDCPZFUVOXHBDH-UHFFFAOYSA-N
XLogP1.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.11
LogP ≤ 51.67
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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Related Compounds

Ethoxybutenone
CID 10931402
3-Ethoxy-1,1,1-trifluorobut-3-en-2-one
CID 45119163
1-(1-Fluoroethoxy)but-3-en-2-one
CID 57676253
1-(Trifluoromethoxy)but-3-en-2-one
CID 59097408
1-(Fluoromethoxy)but-3-en-2-one
CID 59816440
1-Ethoxy-4,4-difluorobut-3-en-2-one
CID 87422469
1-(1,1,2-Trifluoroethoxy)but-3-en-2-one
CID 89187449
1-Butan-2-yloxybut-3-en-2-one;fluoromethane;1,1,1-trifluorobutane
CID 91236008
Fluoroethane;fluoromethane;1-(fluoromethoxy)but-3-en-2-one;1,1,1,2-tetrafluoroethane
CID 91439209
(E)-5,5,5-trifluoro-1-methoxypent-3-en-2-one
CID 117943330
1-(2,2,4-Trifluorooxetan-3-yl)oxybut-3-en-2-one
CID 118482956
5,5,5-Trifluoro-1-methoxypent-3-en-2-one
CID 123616827

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-1,1,4-trifluorobut-3-en-2-one?
The IUPAC name of 1-ethoxy-1,1,4-trifluorobut-3-en-2-one (CID 175207558) is 1-ethoxy-1,1,4-trifluorobut-3-en-2-one.
What is the SMILES notation for 1-ethoxy-1,1,4-trifluorobut-3-en-2-one?
The canonical SMILES for 1-ethoxy-1,1,4-trifluorobut-3-en-2-one is CCOC(F)(F)C(=O)C=CF.
What is the InChIKey of 1-ethoxy-1,1,4-trifluorobut-3-en-2-one?
The InChIKey is GDCPZFUVOXHBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3O2/c1-2-11-6(8,9)5(10)3-4-7/h3-4H,2H2,1H3.
What are the key properties of 1-ethoxy-1,1,4-trifluorobut-3-en-2-one?
1-ethoxy-1,1,4-trifluorobut-3-en-2-one has a molecular weight of 168.11 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-1,1,4-trifluorobut-3-en-2-one is sourced from PubChem (CID 175207558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).