N-[(E)-[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine

C17H10ClF7I2N2O — CID 126036097

About N-[(E)-[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine

N-[(E)-[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine (PubChem CID 126036097) has the molecular formula C17H10ClF7I2N2O and a molecular weight of 680.53 g/mol. Its IUPAC name is N-[(E)-[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine.

Molecular Properties

• Compound Name: N-[(E)-[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
• PubChem CID: 126036097
• Molecular Formula: C17H10ClF7I2N2O
• Molecular Weight: 680.53 g/mol
• Exact Mass: 679.85
• IUPAC Name: N-[(E)-[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
• SMILES: FC(F)(F)C(F)(F)C(F)(F)N/N=C/c1cc(I)c(OCc2ccccc2Cl)c(I)c1
• InChI: InChI=1S/C17H10ClF7I2N2O/c18-11-4-2-1-3-10(11)8-30-14-12(26)5-9(6-13(14)27)7-28-29-17(24,25)15(19,20)16(21,22)23/h1-7,29H,8H2/b28-7+
• InChIKey: AAZIJJPAQPXNBD-WBSLIQCRSA-N
• XLogP: 6.84
• TPSA: 33.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.53
LogP ≤ 5	6.84
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 N-[(E)-[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?

The IUPAC name of N-[(E)-[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine (CID 126036097) is N-[(E)-[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine.

What is the SMILES notation for N-[(E)-[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?

The canonical SMILES for N-[(E)-[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine is FC(F)(F)C(F)(F)C(F)(F)N/N=C/c1cc(I)c(OCc2ccccc2Cl)c(I)c1.

What is the InChIKey of N-[(E)-[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?

The InChIKey is AAZIJJPAQPXNBD-WBSLIQCRSA-N. The full InChI is InChI=1S/C17H10ClF7I2N2O/c18-11-4-2-1-3-10(11)8-30-14-12(26)5-9(6-13(14)27)7-28-29-17(24,25)15(19,20)16(21,22)23/h1-7,29H,8H2/b28-7+.

What are the key properties of N-[(E)-[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?

N-[(E)-[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine has a molecular weight of 680.53 g/mol, XLogP of 6.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine is sourced from PubChem (CID 126036097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).