1-[4-(1-amino-4,4,4-trifluoro-3-oxobut-1-enyl)phenyl]-2,2-dimethylpropan-1-one

C15H16F3NO2 — CID 149201025

IUPAC1-[4-(1-amino-4,4,4-trifluoro-3-oxobut-1-enyl)phenyl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1ccc(C(N)=CC(=O)C(F)(F)F)cc1
InChIInChI=1S/C15H16F3NO2/c1-14(2,3)13(21)10-6-4-9(5-7-10)11(19)8-12(20)15(16,17)18/h4-8H,19H2,1-3H3
InChIKeyQLHLMIHHBPZWRL-UHFFFAOYSA-N
MW299.29 g/mol
LogP3.35
Rot. Bonds3

About 1-[4-(1-amino-4,4,4-trifluoro-3-oxobut-1-enyl)phenyl]-2,2-dimethylpropan-1-one

1-[4-(1-amino-4,4,4-trifluoro-3-oxobut-1-enyl)phenyl]-2,2-dimethylpropan-1-one (PubChem CID 149201025) has the molecular formula C15H16F3NO2 and a molecular weight of 299.29 g/mol. Its IUPAC name is 1-[4-(1-amino-4,4,4-trifluoro-3-oxobut-1-enyl)phenyl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-(1-amino-4,4,4-trifluoro-3-oxobut-1-enyl)phenyl]-2,2-dimethylpropan-1-one
PubChem CID149201025
Molecular FormulaC15H16F3NO2
Molecular Weight299.29 g/mol
Exact Mass299.11
IUPAC Name1-[4-(1-amino-4,4,4-trifluoro-3-oxobut-1-enyl)phenyl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1ccc(C(N)=CC(=O)C(F)(F)F)cc1
InChIInChI=1S/C15H16F3NO2/c1-14(2,3)13(21)10-6-4-9(5-7-10)11(19)8-12(20)15(16,17)18/h4-8H,19H2,1-3H3
InChIKeyQLHLMIHHBPZWRL-UHFFFAOYSA-N
XLogP3.35
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-[4-(1-amino-4,4,4-trifluoro-3-oxobut-1-enyl)phenyl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-(1-amino-4,4,4-trifluoro-3-oxobut-1-enyl)phenyl]-2,2-dimethylpropan-1-one (CID 149201025) is 1-[4-(1-amino-4,4,4-trifluoro-3-oxobut-1-enyl)phenyl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-(1-amino-4,4,4-trifluoro-3-oxobut-1-enyl)phenyl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-(1-amino-4,4,4-trifluoro-3-oxobut-1-enyl)phenyl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)c1ccc(C(N)=CC(=O)C(F)(F)F)cc1.
What is the InChIKey of 1-[4-(1-amino-4,4,4-trifluoro-3-oxobut-1-enyl)phenyl]-2,2-dimethylpropan-1-one?
The InChIKey is QLHLMIHHBPZWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO2/c1-14(2,3)13(21)10-6-4-9(5-7-10)11(19)8-12(20)15(16,17)18/h4-8H,19H2,1-3H3.
What are the key properties of 1-[4-(1-amino-4,4,4-trifluoro-3-oxobut-1-enyl)phenyl]-2,2-dimethylpropan-1-one?
1-[4-(1-amino-4,4,4-trifluoro-3-oxobut-1-enyl)phenyl]-2,2-dimethylpropan-1-one has a molecular weight of 299.29 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-amino-4,4,4-trifluoro-3-oxobut-1-enyl)phenyl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 149201025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).