3-(2,2,2-trifluoroethoxy)but-3-en-2-one

C6H7F3O2 — CID 71773825

IUPAC3-(2,2,2-trifluoroethoxy)but-3-en-2-one
SMILESC=C(OCC(F)(F)F)C(C)=O
InChIInChI=1S/C6H7F3O2/c1-4(10)5(2)11-3-6(7,8)9/h2-3H2,1H3
InChIKeyASCWLCDWGSBYQK-UHFFFAOYSA-N
MW168.11 g/mol
LogP1.67
Rot. Bonds3

About 3-(2,2,2-trifluoroethoxy)but-3-en-2-one

3-(2,2,2-trifluoroethoxy)but-3-en-2-one (PubChem CID 71773825) has the molecular formula C6H7F3O2 and a molecular weight of 168.11 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethoxy)but-3-en-2-one.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethoxy)but-3-en-2-one
PubChem CID71773825
Molecular FormulaC6H7F3O2
Molecular Weight168.11 g/mol
Exact Mass168.04
IUPAC Name3-(2,2,2-trifluoroethoxy)but-3-en-2-one
SMILESC=C(OCC(F)(F)F)C(C)=O
InChIInChI=1S/C6H7F3O2/c1-4(10)5(2)11-3-6(7,8)9/h2-3H2,1H3
InChIKeyASCWLCDWGSBYQK-UHFFFAOYSA-N
XLogP1.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-(2,2,2-trifluoroethoxy)but-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2,2-trifluoroethyl 2-methylprop-2-enoate
CID 9608
2,2,2-trifluoroethyl 2-methylbut-3-enoate
CID 88901214
2,2,2-trifluoroethyl 2-methylprop-2-enoate;1,4-xylene
CID 67852922
2,2,2-trifluoroethyl (Z)-2,5-dimethylhex-3-enoate
CID 88559844
3-prop-2-enoxybut-3-en-2-one
CID 71774350
3-(2-hydroxyethoxy)but-3-en-2-one
CID 71774845
2,2,2-trifluoroethyl 4-oxopentanoate
CID 11030771
2,2,2-trifluoroethyl 4-methoxy-2-methylidenebutanoate
CID 87174824
2,2,2-trifluoroethyl (Z)-3-aminobut-2-enoate
CID 19107499
1,1,1-trifluoro-2-[1-(1-fluoroethoxy)ethenoxy]ethane
CID 123510393
2,2,2-trifluoroethyl 2-methylprop-2-eneperoxoate
CID 155125944
2,2,2-trifluoroethyl N-methoxycarbamate
CID 65168313

Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroethoxy)but-3-en-2-one?
The IUPAC name of 3-(2,2,2-trifluoroethoxy)but-3-en-2-one (CID 71773825) is 3-(2,2,2-trifluoroethoxy)but-3-en-2-one.
What is the SMILES notation for 3-(2,2,2-trifluoroethoxy)but-3-en-2-one?
The canonical SMILES for 3-(2,2,2-trifluoroethoxy)but-3-en-2-one is C=C(OCC(F)(F)F)C(C)=O.
What is the InChIKey of 3-(2,2,2-trifluoroethoxy)but-3-en-2-one?
The InChIKey is ASCWLCDWGSBYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3O2/c1-4(10)5(2)11-3-6(7,8)9/h2-3H2,1H3.
What are the key properties of 3-(2,2,2-trifluoroethoxy)but-3-en-2-one?
3-(2,2,2-trifluoroethoxy)but-3-en-2-one has a molecular weight of 168.11 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethoxy)but-3-en-2-one is sourced from PubChem (CID 71773825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).