4-phenyl-1-(trifluoromethoxy)but-3-en-2-one

C11H9F3O2 — CID 70192252

IUPAC4-phenyl-1-(trifluoromethoxy)but-3-en-2-one
SMILESO=C(C=Cc1ccccc1)COC(F)(F)F
InChIInChI=1S/C11H9F3O2/c12-11(13,14)16-8-10(15)7-6-9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyFLIUXTSCPNLHBR-UHFFFAOYSA-N
MW230.18 g/mol
LogP2.81
Rot. Bonds4

About 4-phenyl-1-(trifluoromethoxy)but-3-en-2-one

4-phenyl-1-(trifluoromethoxy)but-3-en-2-one (PubChem CID 70192252) has the molecular formula C11H9F3O2 and a molecular weight of 230.18 g/mol. Its IUPAC name is 4-phenyl-1-(trifluoromethoxy)but-3-en-2-one.

Molecular Properties

Compound Name4-phenyl-1-(trifluoromethoxy)but-3-en-2-one
PubChem CID70192252
Molecular FormulaC11H9F3O2
Molecular Weight230.18 g/mol
Exact Mass230.06
IUPAC Name4-phenyl-1-(trifluoromethoxy)but-3-en-2-one
SMILESO=C(C=Cc1ccccc1)COC(F)(F)F
InChIInChI=1S/C11H9F3O2/c12-11(13,14)16-8-10(15)7-6-9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyFLIUXTSCPNLHBR-UHFFFAOYSA-N
XLogP2.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.18
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-phenyl-1-(trifluoromethoxy)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

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1-(trifluoromethoxy)but-3-en-2-one?
The IUPAC name of 4-phenyl-1-(trifluoromethoxy)but-3-en-2-one (CID 70192252) is 4-phenyl-1-(trifluoromethoxy)but-3-en-2-one.
What is the SMILES notation for 4-phenyl-1-(trifluoromethoxy)but-3-en-2-one?
The canonical SMILES for 4-phenyl-1-(trifluoromethoxy)but-3-en-2-one is O=C(C=Cc1ccccc1)COC(F)(F)F.
What is the InChIKey of 4-phenyl-1-(trifluoromethoxy)but-3-en-2-one?
The InChIKey is FLIUXTSCPNLHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O2/c12-11(13,14)16-8-10(15)7-6-9-4-2-1-3-5-9/h1-7H,8H2.
What are the key properties of 4-phenyl-1-(trifluoromethoxy)but-3-en-2-one?
4-phenyl-1-(trifluoromethoxy)but-3-en-2-one has a molecular weight of 230.18 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-(trifluoromethoxy)but-3-en-2-one is sourced from PubChem (CID 70192252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).