(E)-1,1,1-trifluoro-4-(4-fluorophenyl)-4-methoxybut-3-en-2-one

C11H8F4O2 — CID 11425157

IUPAC(E)-1,1,1-trifluoro-4-(4-fluorophenyl)-4-methoxybut-3-en-2-one
SMILESCO/C(=C/C(=O)C(F)(F)F)c1ccc(F)cc1
InChIInChI=1S/C11H8F4O2/c1-17-9(6-10(16)11(13,14)15)7-2-4-8(12)5-3-7/h2-6H,1H3/b9-6+
InChIKeyRBFMCYITFNIHNH-RMKNXTFCSA-N
MW248.18 g/mol
LogP2.94
Rot. Bonds3

About (E)-1,1,1-trifluoro-4-(4-fluorophenyl)-4-methoxybut-3-en-2-one

(E)-1,1,1-trifluoro-4-(4-fluorophenyl)-4-methoxybut-3-en-2-one (PubChem CID 11425157) has the molecular formula C11H8F4O2 and a molecular weight of 248.18 g/mol. Its IUPAC name is (E)-1,1,1-trifluoro-4-(4-fluorophenyl)-4-methoxybut-3-en-2-one.

Molecular Properties

Compound Name(E)-1,1,1-trifluoro-4-(4-fluorophenyl)-4-methoxybut-3-en-2-one
PubChem CID11425157
Molecular FormulaC11H8F4O2
Molecular Weight248.18 g/mol
Exact Mass248.05
IUPAC Name(E)-1,1,1-trifluoro-4-(4-fluorophenyl)-4-methoxybut-3-en-2-one
SMILESCO/C(=C/C(=O)C(F)(F)F)c1ccc(F)cc1
InChIInChI=1S/C11H8F4O2/c1-17-9(6-10(16)11(13,14)15)7-2-4-8(12)5-3-7/h2-6H,1H3/b9-6+
InChIKeyRBFMCYITFNIHNH-RMKNXTFCSA-N
XLogP2.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.18
LogP ≤ 52.94
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (E)-1,1,1-trifluoro-4-(4-fluorophenyl)-4-methoxybut-3-en-2-one?
The IUPAC name of (E)-1,1,1-trifluoro-4-(4-fluorophenyl)-4-methoxybut-3-en-2-one (CID 11425157) is (E)-1,1,1-trifluoro-4-(4-fluorophenyl)-4-methoxybut-3-en-2-one.
What is the SMILES notation for (E)-1,1,1-trifluoro-4-(4-fluorophenyl)-4-methoxybut-3-en-2-one?
The canonical SMILES for (E)-1,1,1-trifluoro-4-(4-fluorophenyl)-4-methoxybut-3-en-2-one is CO/C(=C/C(=O)C(F)(F)F)c1ccc(F)cc1.
What is the InChIKey of (E)-1,1,1-trifluoro-4-(4-fluorophenyl)-4-methoxybut-3-en-2-one?
The InChIKey is RBFMCYITFNIHNH-RMKNXTFCSA-N. The full InChI is InChI=1S/C11H8F4O2/c1-17-9(6-10(16)11(13,14)15)7-2-4-8(12)5-3-7/h2-6H,1H3/b9-6+.
What are the key properties of (E)-1,1,1-trifluoro-4-(4-fluorophenyl)-4-methoxybut-3-en-2-one?
(E)-1,1,1-trifluoro-4-(4-fluorophenyl)-4-methoxybut-3-en-2-one has a molecular weight of 248.18 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1,1-trifluoro-4-(4-fluorophenyl)-4-methoxybut-3-en-2-one is sourced from PubChem (CID 11425157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).