1,1,2,2,3,3,3-heptafluoro-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]propan-1-amine

C17H11F8IN2O — CID 126048512

About 1,1,2,2,3,3,3-heptafluoro-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]propan-1-amine

1,1,2,2,3,3,3-heptafluoro-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]propan-1-amine (PubChem CID 126048512) has the molecular formula C17H11F8IN2O and a molecular weight of 538.18 g/mol. Its IUPAC name is 1,1,2,2,3,3,3-heptafluoro-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]propan-1-amine.

Molecular Properties

• Compound Name: 1,1,2,2,3,3,3-heptafluoro-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]propan-1-amine
• PubChem CID: 126048512
• Molecular Formula: C17H11F8IN2O
• Molecular Weight: 538.18 g/mol
• Exact Mass: 537.98
• IUPAC Name: 1,1,2,2,3,3,3-heptafluoro-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]propan-1-amine
• SMILES: Fc1ccccc1COc1ccc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc1I
• InChI: InChI=1S/C17H11F8IN2O/c18-12-4-2-1-3-11(12)9-29-14-6-5-10(7-13(14)26)8-27-28-17(24,25)15(19,20)16(21,22)23/h1-8,28H,9H2/b27-8+
• InChIKey: BHSCTVCEXNUUHM-FLUNURKVSA-N
• XLogP: 5.72
• TPSA: 33.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.18
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,3-heptafluoro-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]propan-1-amine?

The IUPAC name of 1,1,2,2,3,3,3-heptafluoro-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]propan-1-amine (CID 126048512) is 1,1,2,2,3,3,3-heptafluoro-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]propan-1-amine.

What is the SMILES notation for 1,1,2,2,3,3,3-heptafluoro-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]propan-1-amine?

The canonical SMILES for 1,1,2,2,3,3,3-heptafluoro-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]propan-1-amine is Fc1ccccc1COc1ccc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc1I.

What is the InChIKey of 1,1,2,2,3,3,3-heptafluoro-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]propan-1-amine?

The InChIKey is BHSCTVCEXNUUHM-FLUNURKVSA-N. The full InChI is InChI=1S/C17H11F8IN2O/c18-12-4-2-1-3-11(12)9-29-14-6-5-10(7-13(14)26)8-27-28-17(24,25)15(19,20)16(21,22)23/h1-8,28H,9H2/b27-8+.

What are the key properties of 1,1,2,2,3,3,3-heptafluoro-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]propan-1-amine?

1,1,2,2,3,3,3-heptafluoro-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]propan-1-amine has a molecular weight of 538.18 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,2,2,3,3,3-heptafluoro-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]propan-1-amine is sourced from PubChem (CID 126048512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).