4-[2-amino-4-[2-[3-amino-4-(2,4-diaminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzene-1,3-diamine

C27H24F6N6O2 — CID 141166403

About 4-[2-amino-4-[2-[3-amino-4-(2,4-diaminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzene-1,3-diamine

4-[2-amino-4-[2-[3-amino-4-(2,4-diaminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzene-1,3-diamine (PubChem CID 141166403) has the molecular formula C27H24F6N6O2 and a molecular weight of 578.52 g/mol. Its IUPAC name is 4-[2-amino-4-[2-[3-amino-4-(2,4-diaminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzene-1,3-diamine.

Molecular Properties

• Compound Name: 4-[2-amino-4-[2-[3-amino-4-(2,4-diaminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzene-1,3-diamine
• PubChem CID: 141166403
• Molecular Formula: C27H24F6N6O2
• Molecular Weight: 578.52 g/mol
• Exact Mass: 578.19
• IUPAC Name: 4-[2-amino-4-[2-[3-amino-4-(2,4-diaminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzene-1,3-diamine
• SMILES: Nc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(N)cc4N)c(N)c3)(C(F)(F)F)C(F)(F)F)cc2N)c(N)c1
• InChI: InChI=1S/C27H24F6N6O2/c28-26(29,30)25(27(31,32)33,13-1-5-21(17(36)9-13)40-23-7-3-15(34)11-19(23)38)14-2-6-22(18(37)10-14)41-24-8-4-16(35)12-20(24)39/h1-12H,34-39H2
• InChIKey: VGFXHRCWEYFQLQ-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 174.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	578.52
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-4-[2-[3-amino-4-(2,4-diaminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzene-1,3-diamine?

The IUPAC name of 4-[2-amino-4-[2-[3-amino-4-(2,4-diaminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzene-1,3-diamine (CID 141166403) is 4-[2-amino-4-[2-[3-amino-4-(2,4-diaminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzene-1,3-diamine.

What is the SMILES notation for 4-[2-amino-4-[2-[3-amino-4-(2,4-diaminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzene-1,3-diamine?

The canonical SMILES for 4-[2-amino-4-[2-[3-amino-4-(2,4-diaminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzene-1,3-diamine is Nc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(N)cc4N)c(N)c3)(C(F)(F)F)C(F)(F)F)cc2N)c(N)c1.

What is the InChIKey of 4-[2-amino-4-[2-[3-amino-4-(2,4-diaminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzene-1,3-diamine?

The InChIKey is VGFXHRCWEYFQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F6N6O2/c28-26(29,30)25(27(31,32)33,13-1-5-21(17(36)9-13)40-23-7-3-15(34)11-19(23)38)14-2-6-22(18(37)10-14)41-24-8-4-16(35)12-20(24)39/h1-12H,34-39H2.

What are the key properties of 4-[2-amino-4-[2-[3-amino-4-(2,4-diaminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzene-1,3-diamine?

4-[2-amino-4-[2-[3-amino-4-(2,4-diaminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzene-1,3-diamine has a molecular weight of 578.52 g/mol, XLogP of 6.18, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-amino-4-[2-[3-amino-4-(2,4-diaminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzene-1,3-diamine is sourced from PubChem (CID 141166403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).