1-hydroxy-1-methoxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one

C12H11F3O3 — CID 66875445

IUPAC1-hydroxy-1-methoxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one
SMILESCOC(O)C(=O)C=Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H11F3O3/c1-18-11(17)10(16)7-4-8-2-5-9(6-3-8)12(13,14)15/h2-7,11,17H,1H3
InChIKeyJMHXBLFWRWRZCS-UHFFFAOYSA-N
MW260.21 g/mol
LogP2.25
Rot. Bonds4

About 1-hydroxy-1-methoxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one

1-hydroxy-1-methoxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one (PubChem CID 66875445) has the molecular formula C12H11F3O3 and a molecular weight of 260.21 g/mol. Its IUPAC name is 1-hydroxy-1-methoxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one.

Molecular Properties

Compound Name1-hydroxy-1-methoxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one
PubChem CID66875445
Molecular FormulaC12H11F3O3
Molecular Weight260.21 g/mol
Exact Mass260.07
IUPAC Name1-hydroxy-1-methoxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one
SMILESCOC(O)C(=O)C=Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H11F3O3/c1-18-11(17)10(16)7-4-8-2-5-9(6-3-8)12(13,14)15/h2-7,11,17H,1H3
InChIKeyJMHXBLFWRWRZCS-UHFFFAOYSA-N
XLogP2.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-1-methoxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one?
The IUPAC name of 1-hydroxy-1-methoxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one (CID 66875445) is 1-hydroxy-1-methoxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one.
What is the SMILES notation for 1-hydroxy-1-methoxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one?
The canonical SMILES for 1-hydroxy-1-methoxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one is COC(O)C(=O)C=Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-hydroxy-1-methoxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one?
The InChIKey is JMHXBLFWRWRZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O3/c1-18-11(17)10(16)7-4-8-2-5-9(6-3-8)12(13,14)15/h2-7,11,17H,1H3.
What are the key properties of 1-hydroxy-1-methoxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one?
1-hydroxy-1-methoxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one has a molecular weight of 260.21 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-1-methoxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one is sourced from PubChem (CID 66875445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).