1,1,1-trifluoro-4-methoxy-4-(4-methylphenyl)but-3-en-2-one

C12H11F3O2 — CID 71353132

IUPAC1,1,1-trifluoro-4-methoxy-4-(4-methylphenyl)but-3-en-2-one
SMILESCOC(=CC(=O)C(F)(F)F)c1ccc(C)cc1
InChIInChI=1S/C12H11F3O2/c1-8-3-5-9(6-4-8)10(17-2)7-11(16)12(13,14)15/h3-7H,1-2H3
InChIKeyLHLDLKRCEHBPRR-UHFFFAOYSA-N
MW244.21 g/mol
LogP3.11
Rot. Bonds3

About 1,1,1-trifluoro-4-methoxy-4-(4-methylphenyl)but-3-en-2-one

1,1,1-trifluoro-4-methoxy-4-(4-methylphenyl)but-3-en-2-one (PubChem CID 71353132) has the molecular formula C12H11F3O2 and a molecular weight of 244.21 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-methoxy-4-(4-methylphenyl)but-3-en-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-4-methoxy-4-(4-methylphenyl)but-3-en-2-one
PubChem CID71353132
Molecular FormulaC12H11F3O2
Molecular Weight244.21 g/mol
Exact Mass244.07
IUPAC Name1,1,1-trifluoro-4-methoxy-4-(4-methylphenyl)but-3-en-2-one
SMILESCOC(=CC(=O)C(F)(F)F)c1ccc(C)cc1
InChIInChI=1S/C12H11F3O2/c1-8-3-5-9(6-4-8)10(17-2)7-11(16)12(13,14)15/h3-7H,1-2H3
InChIKeyLHLDLKRCEHBPRR-UHFFFAOYSA-N
XLogP3.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 53.11
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'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-methoxy-4-(4-methylphenyl)but-3-en-2-one?
The IUPAC name of 1,1,1-trifluoro-4-methoxy-4-(4-methylphenyl)but-3-en-2-one (CID 71353132) is 1,1,1-trifluoro-4-methoxy-4-(4-methylphenyl)but-3-en-2-one.
What is the SMILES notation for 1,1,1-trifluoro-4-methoxy-4-(4-methylphenyl)but-3-en-2-one?
The canonical SMILES for 1,1,1-trifluoro-4-methoxy-4-(4-methylphenyl)but-3-en-2-one is COC(=CC(=O)C(F)(F)F)c1ccc(C)cc1.
What is the InChIKey of 1,1,1-trifluoro-4-methoxy-4-(4-methylphenyl)but-3-en-2-one?
The InChIKey is LHLDLKRCEHBPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O2/c1-8-3-5-9(6-4-8)10(17-2)7-11(16)12(13,14)15/h3-7H,1-2H3.
What are the key properties of 1,1,1-trifluoro-4-methoxy-4-(4-methylphenyl)but-3-en-2-one?
1,1,1-trifluoro-4-methoxy-4-(4-methylphenyl)but-3-en-2-one has a molecular weight of 244.21 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-methoxy-4-(4-methylphenyl)but-3-en-2-one is sourced from PubChem (CID 71353132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).