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

C11H10F3NO — CID 874035

IUPAC(E)-3-amino-4,4,4-trifluoro-1-(4-methylphenyl)but-2-en-1-one
SMILESCc1ccc(C(=O)/C=C(/N)C(F)(F)F)cc1
InChIInChI=1S/C11H10F3NO/c1-7-2-4-8(5-3-7)9(16)6-10(15)11(12,13)14/h2-6H,15H2,1H3/b10-6+
InChIKeyITPWYJOACKZIPX-UXBLZVDNSA-N
MW229.20 g/mol
LogP2.58
Rot. Bonds2

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

(E)-3-amino-4,4,4-trifluoro-1-(4-methylphenyl)but-2-en-1-one (PubChem CID 874035) has the molecular formula C11H10F3NO and a molecular weight of 229.20 g/mol. Its IUPAC name is (E)-3-amino-4,4,4-trifluoro-1-(4-methylphenyl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-3-amino-4,4,4-trifluoro-1-(4-methylphenyl)but-2-en-1-one
PubChem CID874035
Molecular FormulaC11H10F3NO
Molecular Weight229.20 g/mol
Exact Mass229.07
IUPAC Name(E)-3-amino-4,4,4-trifluoro-1-(4-methylphenyl)but-2-en-1-one
SMILESCc1ccc(C(=O)/C=C(/N)C(F)(F)F)cc1
InChIInChI=1S/C11H10F3NO/c1-7-2-4-8(5-3-7)9(16)6-10(15)11(12,13)14/h2-6H,15H2,1H3/b10-6+
InChIKeyITPWYJOACKZIPX-UXBLZVDNSA-N
XLogP2.58
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.20
LogP ≤ 52.58
H-Bond Donors ≤ 51
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)-3-amino-4,4,4-trifluoro-1-(4-methylphenyl)but-2-en-1-one?
The IUPAC name of (E)-3-amino-4,4,4-trifluoro-1-(4-methylphenyl)but-2-en-1-one (CID 874035) is (E)-3-amino-4,4,4-trifluoro-1-(4-methylphenyl)but-2-en-1-one.
What is the SMILES notation for (E)-3-amino-4,4,4-trifluoro-1-(4-methylphenyl)but-2-en-1-one?
The canonical SMILES for (E)-3-amino-4,4,4-trifluoro-1-(4-methylphenyl)but-2-en-1-one is Cc1ccc(C(=O)/C=C(/N)C(F)(F)F)cc1.
What is the InChIKey of (E)-3-amino-4,4,4-trifluoro-1-(4-methylphenyl)but-2-en-1-one?
The InChIKey is ITPWYJOACKZIPX-UXBLZVDNSA-N. The full InChI is InChI=1S/C11H10F3NO/c1-7-2-4-8(5-3-7)9(16)6-10(15)11(12,13)14/h2-6H,15H2,1H3/b10-6+.
What are the key properties of (E)-3-amino-4,4,4-trifluoro-1-(4-methylphenyl)but-2-en-1-one?
(E)-3-amino-4,4,4-trifluoro-1-(4-methylphenyl)but-2-en-1-one has a molecular weight of 229.20 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-4,4,4-trifluoro-1-(4-methylphenyl)but-2-en-1-one is sourced from PubChem (CID 874035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).