2,2-bis[2-(4-aminophenoxy)phenyl]-1-N',1-N',1,3,3,3-hexafluoropropane-1,1-diamine

C27H22F6N4O2 — CID 57118558

About 2,2-bis[2-(4-aminophenoxy)phenyl]-1-N',1-N',1,3,3,3-hexafluoropropane-1,1-diamine

2,2-bis[2-(4-aminophenoxy)phenyl]-1-N',1-N',1,3,3,3-hexafluoropropane-1,1-diamine (PubChem CID 57118558) has the molecular formula C27H22F6N4O2 and a molecular weight of 548.49 g/mol. Its IUPAC name is 2,2-bis[2-(4-aminophenoxy)phenyl]-1-N',1-N',1,3,3,3-hexafluoropropane-1,1-diamine.

Molecular Properties

• Compound Name: 2,2-bis[2-(4-aminophenoxy)phenyl]-1-N',1-N',1,3,3,3-hexafluoropropane-1,1-diamine
• PubChem CID: 57118558
• Molecular Formula: C27H22F6N4O2
• Molecular Weight: 548.49 g/mol
• Exact Mass: 548.16
• IUPAC Name: 2,2-bis[2-(4-aminophenoxy)phenyl]-1-N',1-N',1,3,3,3-hexafluoropropane-1,1-diamine
• SMILES: Nc1ccc(Oc2ccccc2C(c2ccccc2Oc2ccc(N)cc2)(C(F)(F)F)C(N)(F)N(F)F)cc1
• InChI: InChI=1S/C27H22F6N4O2/c28-26(29,30)25(27(31,36)37(32)33,21-5-1-3-7-23(21)38-19-13-9-17(34)10-14-19)22-6-2-4-8-24(22)39-20-15-11-18(35)12-16-20/h1-16H,34-36H2
• InChIKey: AEDRRMTYDSXVHU-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 99.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.49
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[2-(4-aminophenoxy)phenyl]-1-N',1-N',1,3,3,3-hexafluoropropane-1,1-diamine?

The IUPAC name of 2,2-bis[2-(4-aminophenoxy)phenyl]-1-N',1-N',1,3,3,3-hexafluoropropane-1,1-diamine (CID 57118558) is 2,2-bis[2-(4-aminophenoxy)phenyl]-1-N',1-N',1,3,3,3-hexafluoropropane-1,1-diamine.

What is the SMILES notation for 2,2-bis[2-(4-aminophenoxy)phenyl]-1-N',1-N',1,3,3,3-hexafluoropropane-1,1-diamine?

The canonical SMILES for 2,2-bis[2-(4-aminophenoxy)phenyl]-1-N',1-N',1,3,3,3-hexafluoropropane-1,1-diamine is Nc1ccc(Oc2ccccc2C(c2ccccc2Oc2ccc(N)cc2)(C(F)(F)F)C(N)(F)N(F)F)cc1.

What is the InChIKey of 2,2-bis[2-(4-aminophenoxy)phenyl]-1-N',1-N',1,3,3,3-hexafluoropropane-1,1-diamine?

The InChIKey is AEDRRMTYDSXVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F6N4O2/c28-26(29,30)25(27(31,36)37(32)33,21-5-1-3-7-23(21)38-19-13-9-17(34)10-14-19)22-6-2-4-8-24(22)39-20-15-11-18(35)12-16-20/h1-16H,34-36H2.

What are the key properties of 2,2-bis[2-(4-aminophenoxy)phenyl]-1-N',1-N',1,3,3,3-hexafluoropropane-1,1-diamine?

2,2-bis[2-(4-aminophenoxy)phenyl]-1-N',1-N',1,3,3,3-hexafluoropropane-1,1-diamine has a molecular weight of 548.49 g/mol, XLogP of 6.94, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-bis[2-(4-aminophenoxy)phenyl]-1-N',1-N',1,3,3,3-hexafluoropropane-1,1-diamine is sourced from PubChem (CID 57118558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).