2-amino-5-[(E)-1-[4-(2-aminoethoxy)phenyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]benzenecarboximidoyl fluoride

C25H23F4N3O — CID 145199676

About 2-amino-5-[(E)-1-[4-(2-aminoethoxy)phenyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]benzenecarboximidoyl fluoride

2-amino-5-[(E)-1-[4-(2-aminoethoxy)phenyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]benzenecarboximidoyl fluoride (PubChem CID 145199676) has the molecular formula C25H23F4N3O and a molecular weight of 457.47 g/mol. Its IUPAC name is 2-amino-5-[(E)-1-[4-(2-aminoethoxy)phenyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]benzenecarboximidoyl fluoride.

Molecular Properties

• Compound Name: 2-amino-5-[(E)-1-[4-(2-aminoethoxy)phenyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]benzenecarboximidoyl fluoride
• PubChem CID: 145199676
• Molecular Formula: C25H23F4N3O
• Molecular Weight: 457.47 g/mol
• Exact Mass: 457.18
• IUPAC Name: 2-amino-5-[(E)-1-[4-(2-aminoethoxy)phenyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]benzenecarboximidoyl fluoride
• SMILES: [H]/N=C(\F)c1cc(/C(=C(\CC(F)(F)F)c2ccccc2)c2ccc(OCCN)cc2)ccc1N
• InChI: InChI=1S/C25H23F4N3O/c26-24(32)20-14-18(8-11-22(20)31)23(17-6-9-19(10-7-17)33-13-12-30)21(15-25(27,28)29)16-4-2-1-3-5-16/h1-11,14,32H,12-13,15,30-31H2/b23-21+,32-24-
• InChIKey: GOWGJABYUUNYSU-APYBIVSHSA-N
• XLogP: 5.81
• TPSA: 85.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.47
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(E)-1-[4-(2-aminoethoxy)phenyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]benzenecarboximidoyl fluoride?

The IUPAC name of 2-amino-5-[(E)-1-[4-(2-aminoethoxy)phenyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]benzenecarboximidoyl fluoride (CID 145199676) is 2-amino-5-[(E)-1-[4-(2-aminoethoxy)phenyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]benzenecarboximidoyl fluoride.

What is the SMILES notation for 2-amino-5-[(E)-1-[4-(2-aminoethoxy)phenyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]benzenecarboximidoyl fluoride?

The canonical SMILES for 2-amino-5-[(E)-1-[4-(2-aminoethoxy)phenyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]benzenecarboximidoyl fluoride is [H]/N=C(\F)c1cc(/C(=C(\CC(F)(F)F)c2ccccc2)c2ccc(OCCN)cc2)ccc1N.

What is the InChIKey of 2-amino-5-[(E)-1-[4-(2-aminoethoxy)phenyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]benzenecarboximidoyl fluoride?

The InChIKey is GOWGJABYUUNYSU-APYBIVSHSA-N. The full InChI is InChI=1S/C25H23F4N3O/c26-24(32)20-14-18(8-11-22(20)31)23(17-6-9-19(10-7-17)33-13-12-30)21(15-25(27,28)29)16-4-2-1-3-5-16/h1-11,14,32H,12-13,15,30-31H2/b23-21+,32-24-.

What are the key properties of 2-amino-5-[(E)-1-[4-(2-aminoethoxy)phenyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]benzenecarboximidoyl fluoride?

2-amino-5-[(E)-1-[4-(2-aminoethoxy)phenyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]benzenecarboximidoyl fluoride has a molecular weight of 457.47 g/mol, XLogP of 5.81, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[(E)-1-[4-(2-aminoethoxy)phenyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]benzenecarboximidoyl fluoride is sourced from PubChem (CID 145199676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).