(E)-1,1,1-trifluoro-4-[hydroxy(methyl)amino]-4-phenylbut-3-en-2-one

C11H10F3NO2 — CID 10705510

IUPAC(E)-1,1,1-trifluoro-4-[hydroxy(methyl)amino]-4-phenylbut-3-en-2-one
SMILESCN(O)/C(=C/C(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C11H10F3NO2/c1-15(17)9(7-10(16)11(12,13)14)8-5-3-2-4-6-8/h2-7,17H,1H3/b9-7+
InChIKeyXMPUTOOZNKJQEP-VQHVLOKHSA-N
MW245.20 g/mol
LogP2.48
Rot. Bonds3

About (E)-1,1,1-trifluoro-4-[hydroxy(methyl)amino]-4-phenylbut-3-en-2-one

(E)-1,1,1-trifluoro-4-[hydroxy(methyl)amino]-4-phenylbut-3-en-2-one (PubChem CID 10705510) has the molecular formula C11H10F3NO2 and a molecular weight of 245.20 g/mol. Its IUPAC name is (E)-1,1,1-trifluoro-4-[hydroxy(methyl)amino]-4-phenylbut-3-en-2-one.

Molecular Properties

Compound Name(E)-1,1,1-trifluoro-4-[hydroxy(methyl)amino]-4-phenylbut-3-en-2-one
PubChem CID10705510
Molecular FormulaC11H10F3NO2
Molecular Weight245.20 g/mol
Exact Mass245.07
IUPAC Name(E)-1,1,1-trifluoro-4-[hydroxy(methyl)amino]-4-phenylbut-3-en-2-one
SMILESCN(O)/C(=C/C(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C11H10F3NO2/c1-15(17)9(7-10(16)11(12,13)14)8-5-3-2-4-6-8/h2-7,17H,1H3/b9-7+
InChIKeyXMPUTOOZNKJQEP-VQHVLOKHSA-N
XLogP2.48
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.20
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1,1,1-trifluoro-4-[hydroxy(methyl)amino]-4-phenylbut-3-en-2-one?
The IUPAC name of (E)-1,1,1-trifluoro-4-[hydroxy(methyl)amino]-4-phenylbut-3-en-2-one (CID 10705510) is (E)-1,1,1-trifluoro-4-[hydroxy(methyl)amino]-4-phenylbut-3-en-2-one.
What is the SMILES notation for (E)-1,1,1-trifluoro-4-[hydroxy(methyl)amino]-4-phenylbut-3-en-2-one?
The canonical SMILES for (E)-1,1,1-trifluoro-4-[hydroxy(methyl)amino]-4-phenylbut-3-en-2-one is CN(O)/C(=C/C(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of (E)-1,1,1-trifluoro-4-[hydroxy(methyl)amino]-4-phenylbut-3-en-2-one?
The InChIKey is XMPUTOOZNKJQEP-VQHVLOKHSA-N. The full InChI is InChI=1S/C11H10F3NO2/c1-15(17)9(7-10(16)11(12,13)14)8-5-3-2-4-6-8/h2-7,17H,1H3/b9-7+.
What are the key properties of (E)-1,1,1-trifluoro-4-[hydroxy(methyl)amino]-4-phenylbut-3-en-2-one?
(E)-1,1,1-trifluoro-4-[hydroxy(methyl)amino]-4-phenylbut-3-en-2-one has a molecular weight of 245.20 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1,1-trifluoro-4-[hydroxy(methyl)amino]-4-phenylbut-3-en-2-one is sourced from PubChem (CID 10705510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).