3-amino-4,4,4-trifluoro-2-(phenyliminomethyl)but-2-enamide

C11H10F3N3O — CID 173494071

IUPAC3-amino-4,4,4-trifluoro-2-(phenyliminomethyl)but-2-enamide
SMILESNC(=O)C(/C=N/c1ccccc1)=C(N)C(F)(F)F
InChIInChI=1S/C11H10F3N3O/c12-11(13,14)9(15)8(10(16)18)6-17-7-4-2-1-3-5-7/h1-6H,15H2,(H2,16,18)/b9-8?,17-6+
InChIKeyLHCJVCXQLMIOPG-NTTKPCCGSA-N
MW257.22 g/mol
LogP1.65
Rot. Bonds3

About 3-amino-4,4,4-trifluoro-2-(phenyliminomethyl)but-2-enamide

3-amino-4,4,4-trifluoro-2-(phenyliminomethyl)but-2-enamide (PubChem CID 173494071) has the molecular formula C11H10F3N3O and a molecular weight of 257.22 g/mol. Its IUPAC name is 3-amino-4,4,4-trifluoro-2-(phenyliminomethyl)but-2-enamide.

Molecular Properties

Compound Name3-amino-4,4,4-trifluoro-2-(phenyliminomethyl)but-2-enamide
PubChem CID173494071
Molecular FormulaC11H10F3N3O
Molecular Weight257.22 g/mol
Exact Mass257.08
IUPAC Name3-amino-4,4,4-trifluoro-2-(phenyliminomethyl)but-2-enamide
SMILESNC(=O)C(/C=N/c1ccccc1)=C(N)C(F)(F)F
InChIInChI=1S/C11H10F3N3O/c12-11(13,14)9(15)8(10(16)18)6-17-7-4-2-1-3-5-7/h1-6H,15H2,(H2,16,18)/b9-8?,17-6+
InChIKeyLHCJVCXQLMIOPG-NTTKPCCGSA-N
XLogP1.65
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.22
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4,4,4-trifluoro-2-(phenyliminomethyl)but-2-enamide?
The IUPAC name of 3-amino-4,4,4-trifluoro-2-(phenyliminomethyl)but-2-enamide (CID 173494071) is 3-amino-4,4,4-trifluoro-2-(phenyliminomethyl)but-2-enamide.
What is the SMILES notation for 3-amino-4,4,4-trifluoro-2-(phenyliminomethyl)but-2-enamide?
The canonical SMILES for 3-amino-4,4,4-trifluoro-2-(phenyliminomethyl)but-2-enamide is NC(=O)C(/C=N/c1ccccc1)=C(N)C(F)(F)F.
What is the InChIKey of 3-amino-4,4,4-trifluoro-2-(phenyliminomethyl)but-2-enamide?
The InChIKey is LHCJVCXQLMIOPG-NTTKPCCGSA-N. The full InChI is InChI=1S/C11H10F3N3O/c12-11(13,14)9(15)8(10(16)18)6-17-7-4-2-1-3-5-7/h1-6H,15H2,(H2,16,18)/b9-8?,17-6+.
What are the key properties of 3-amino-4,4,4-trifluoro-2-(phenyliminomethyl)but-2-enamide?
3-amino-4,4,4-trifluoro-2-(phenyliminomethyl)but-2-enamide has a molecular weight of 257.22 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4,4,4-trifluoro-2-(phenyliminomethyl)but-2-enamide is sourced from PubChem (CID 173494071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).