N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-iodophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine

C17H9BrCl2F7IN2O — CID 126045152

About N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-iodophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine

N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-iodophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine (PubChem CID 126045152) has the molecular formula C17H9BrCl2F7IN2O and a molecular weight of 667.97 g/mol. Its IUPAC name is N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-iodophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine.

Molecular Properties

• Compound Name: N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-iodophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
• PubChem CID: 126045152
• Molecular Formula: C17H9BrCl2F7IN2O
• Molecular Weight: 667.97 g/mol
• Exact Mass: 665.82
• IUPAC Name: N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-iodophenyl]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(Br)c(OCc2ccc(Cl)cc2Cl)c(I)c1
• InChI: InChI=1S/C17H9BrCl2F7IN2O/c18-11-3-8(6-29-30-17(26,27)15(21,22)16(23,24)25)4-13(28)14(11)31-7-9-1-2-10(19)5-12(9)20/h1-6,30H,7H2/b29-6+
• InChIKey: VOJVLQOJDZFRQF-FMSSBYAVSA-N
• XLogP: 7.65
• TPSA: 33.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.97
LogP ≤ 5	7.65
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)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-iodophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?

The IUPAC name of N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-iodophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine (CID 126045152) is N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-iodophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine.

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

The canonical SMILES for N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-iodophenyl]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(Br)c(OCc2ccc(Cl)cc2Cl)c(I)c1.

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

The InChIKey is VOJVLQOJDZFRQF-FMSSBYAVSA-N. The full InChI is InChI=1S/C17H9BrCl2F7IN2O/c18-11-3-8(6-29-30-17(26,27)15(21,22)16(23,24)25)4-13(28)14(11)31-7-9-1-2-10(19)5-12(9)20/h1-6,30H,7H2/b29-6+.

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

N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-iodophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine has a molecular weight of 667.97 g/mol, XLogP of 7.65, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-iodophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine is sourced from PubChem (CID 126045152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).