N-[4-[2-(3-amino-4,4,4-trifluorobut-2-enimidoyl)-4-pyridinyl]phenyl]-N,4-diphenylaniline

C33H25F3N4 — CID 140701134

About N-[4-[2-(3-amino-4,4,4-trifluorobut-2-enimidoyl)-4-pyridinyl]phenyl]-N,4-diphenylaniline

N-[4-[2-(3-amino-4,4,4-trifluorobut-2-enimidoyl)-4-pyridinyl]phenyl]-N,4-diphenylaniline (PubChem CID 140701134) has the molecular formula C33H25F3N4 and a molecular weight of 534.59 g/mol. Its IUPAC name is N-[4-[2-(3-amino-4,4,4-trifluorobut-2-enimidoyl)-4-pyridinyl]phenyl]-N,4-diphenylaniline.

Molecular Properties

• Compound Name: N-[4-[2-(3-amino-4,4,4-trifluorobut-2-enimidoyl)-4-pyridinyl]phenyl]-N,4-diphenylaniline
• PubChem CID: 140701134
• Molecular Formula: C33H25F3N4
• Molecular Weight: 534.59 g/mol
• Exact Mass: 534.20
• IUPAC Name: N-[4-[2-(3-amino-4,4,4-trifluorobut-2-enimidoyl)-4-pyridinyl]phenyl]-N,4-diphenylaniline
• SMILES: [H]/N=C(\C=C(N)C(F)(F)F)c1cc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccccc4)cc3)cc2)ccn1
• InChI: InChI=1S/C33H25F3N4/c34-33(35,36)32(38)22-30(37)31-21-26(19-20-39-31)25-13-17-29(18-14-25)40(27-9-5-2-6-10-27)28-15-11-24(12-16-28)23-7-3-1-4-8-23/h1-22,37H,38H2/b32-22?,37-30+
• InChIKey: FGQJEOMVALODRB-OKHMEEBSSA-N
• XLogP: 8.66
• TPSA: 66.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.59
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3-amino-4,4,4-trifluorobut-2-enimidoyl)-4-pyridinyl]phenyl]-N,4-diphenylaniline?

The IUPAC name of N-[4-[2-(3-amino-4,4,4-trifluorobut-2-enimidoyl)-4-pyridinyl]phenyl]-N,4-diphenylaniline (CID 140701134) is N-[4-[2-(3-amino-4,4,4-trifluorobut-2-enimidoyl)-4-pyridinyl]phenyl]-N,4-diphenylaniline.

What is the SMILES notation for N-[4-[2-(3-amino-4,4,4-trifluorobut-2-enimidoyl)-4-pyridinyl]phenyl]-N,4-diphenylaniline?

The canonical SMILES for N-[4-[2-(3-amino-4,4,4-trifluorobut-2-enimidoyl)-4-pyridinyl]phenyl]-N,4-diphenylaniline is [H]/N=C(\C=C(N)C(F)(F)F)c1cc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccccc4)cc3)cc2)ccn1.

What is the InChIKey of N-[4-[2-(3-amino-4,4,4-trifluorobut-2-enimidoyl)-4-pyridinyl]phenyl]-N,4-diphenylaniline?

The InChIKey is FGQJEOMVALODRB-OKHMEEBSSA-N. The full InChI is InChI=1S/C33H25F3N4/c34-33(35,36)32(38)22-30(37)31-21-26(19-20-39-31)25-13-17-29(18-14-25)40(27-9-5-2-6-10-27)28-15-11-24(12-16-28)23-7-3-1-4-8-23/h1-22,37H,38H2/b32-22?,37-30+.

What are the key properties of N-[4-[2-(3-amino-4,4,4-trifluorobut-2-enimidoyl)-4-pyridinyl]phenyl]-N,4-diphenylaniline?

N-[4-[2-(3-amino-4,4,4-trifluorobut-2-enimidoyl)-4-pyridinyl]phenyl]-N,4-diphenylaniline has a molecular weight of 534.59 g/mol, XLogP of 8.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(3-amino-4,4,4-trifluorobut-2-enimidoyl)-4-pyridinyl]phenyl]-N,4-diphenylaniline is sourced from PubChem (CID 140701134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).