3-[[[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]methyl]aniline

C27H23FN4 — CID 44524923

About 3-[[[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]methyl]aniline

3-[[[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]methyl]aniline (PubChem CID 44524923) has the molecular formula C27H23FN4 and a molecular weight of 422.51 g/mol. Its IUPAC name is 3-[[[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]methyl]aniline.

Molecular Properties

• Compound Name: 3-[[[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]methyl]aniline
• PubChem CID: 44524923
• Molecular Formula: C27H23FN4
• Molecular Weight: 422.51 g/mol
• Exact Mass: 422.19
• IUPAC Name: 3-[[[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]methyl]aniline
• SMILES: Nc1cccc(CNCc2ccc(-c3cccc(-c4nc5ccc(F)cc5[nH]4)c3)cc2)c1
• InChI: InChI=1S/C27H23FN4/c28-23-11-12-25-26(15-23)32-27(31-25)22-5-2-4-21(14-22)20-9-7-18(8-10-20)16-30-17-19-3-1-6-24(29)13-19/h1-15,30H,16-17,29H2,(H,31,32)
• InChIKey: LZJILSGVOYVKQX-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 66.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.51
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]methyl]aniline?

The IUPAC name of 3-[[[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]methyl]aniline (CID 44524923) is 3-[[[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]methyl]aniline.

What is the SMILES notation for 3-[[[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]methyl]aniline?

The canonical SMILES for 3-[[[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]methyl]aniline is Nc1cccc(CNCc2ccc(-c3cccc(-c4nc5ccc(F)cc5[nH]4)c3)cc2)c1.

What is the InChIKey of 3-[[[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]methyl]aniline?

The InChIKey is LZJILSGVOYVKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4/c28-23-11-12-25-26(15-23)32-27(31-25)22-5-2-4-21(14-22)20-9-7-18(8-10-20)16-30-17-19-3-1-6-24(29)13-19/h1-15,30H,16-17,29H2,(H,31,32).

What are the key properties of 3-[[[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]methyl]aniline?

3-[[[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]methyl]aniline has a molecular weight of 422.51 g/mol, XLogP of 5.91, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]methyl]aniline is sourced from PubChem (CID 44524923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).