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

C11H9F3O2 — CID 162410358

IUPAC(E)-4-phenyl-1-(trifluoromethoxy)but-3-en-2-one
SMILESO=C(/C=C/c1ccccc1)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/b7-6+
InChIKeyFLIUXTSCPNLHBR-VOTSOKGWSA-N
MW230.18 g/mol
LogP2.81
Rot. Bonds4

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

(E)-4-phenyl-1-(trifluoromethoxy)but-3-en-2-one (PubChem CID 162410358) has the molecular formula C11H9F3O2 and a molecular weight of 230.18 g/mol. Its IUPAC name is (E)-4-phenyl-1-(trifluoromethoxy)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-phenyl-1-(trifluoromethoxy)but-3-en-2-one
PubChem CID162410358
Molecular FormulaC11H9F3O2
Molecular Weight230.18 g/mol
Exact Mass230.06
IUPAC Name(E)-4-phenyl-1-(trifluoromethoxy)but-3-en-2-one
SMILESO=C(/C=C/c1ccccc1)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/b7-6+
InChIKeyFLIUXTSCPNLHBR-VOTSOKGWSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-phenyl-1-(trifluoromethoxy)but-3-en-2-one?
The IUPAC name of (E)-4-phenyl-1-(trifluoromethoxy)but-3-en-2-one (CID 162410358) is (E)-4-phenyl-1-(trifluoromethoxy)but-3-en-2-one.
What is the SMILES notation for (E)-4-phenyl-1-(trifluoromethoxy)but-3-en-2-one?
The canonical SMILES for (E)-4-phenyl-1-(trifluoromethoxy)but-3-en-2-one is O=C(/C=C/c1ccccc1)COC(F)(F)F.
What is the InChIKey of (E)-4-phenyl-1-(trifluoromethoxy)but-3-en-2-one?
The InChIKey is FLIUXTSCPNLHBR-VOTSOKGWSA-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/b7-6+.
What are the key properties of (E)-4-phenyl-1-(trifluoromethoxy)but-3-en-2-one?
(E)-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 (E)-4-phenyl-1-(trifluoromethoxy)but-3-en-2-one is sourced from PubChem (CID 162410358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).