N-[(E)-[3-bromo-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine

C21H13BrF7IN2O — CID 126044898

About N-[(E)-[3-bromo-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine

N-[(E)-[3-bromo-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine (PubChem CID 126044898) has the molecular formula C21H13BrF7IN2O and a molecular weight of 649.14 g/mol. Its IUPAC name is N-[(E)-[3-bromo-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine.

Molecular Properties

• Compound Name: N-[(E)-[3-bromo-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
• PubChem CID: 126044898
• Molecular Formula: C21H13BrF7IN2O
• Molecular Weight: 649.14 g/mol
• Exact Mass: 647.91
• IUPAC Name: N-[(E)-[3-bromo-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]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(OCc2cccc3ccccc23)c(I)c1
• InChI: InChI=1S/C21H13BrF7IN2O/c22-16-8-12(10-31-32-21(28,29)19(23,24)20(25,26)27)9-17(30)18(16)33-11-14-6-3-5-13-4-1-2-7-15(13)14/h1-10,32H,11H2/b31-10+
• InChIKey: PANABBRMYLRYGQ-VNTWQREPSA-N
• XLogP: 7.50
• TPSA: 33.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.14
LogP ≤ 5	7.50
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-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?

The IUPAC name of N-[(E)-[3-bromo-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine (CID 126044898) is N-[(E)-[3-bromo-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine.

What is the SMILES notation for N-[(E)-[3-bromo-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?

The canonical SMILES for N-[(E)-[3-bromo-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]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(OCc2cccc3ccccc23)c(I)c1.

What is the InChIKey of N-[(E)-[3-bromo-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?

The InChIKey is PANABBRMYLRYGQ-VNTWQREPSA-N. The full InChI is InChI=1S/C21H13BrF7IN2O/c22-16-8-12(10-31-32-21(28,29)19(23,24)20(25,26)27)9-17(30)18(16)33-11-14-6-3-5-13-4-1-2-7-15(13)14/h1-10,32H,11H2/b31-10+.

What are the key properties of N-[(E)-[3-bromo-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?

N-[(E)-[3-bromo-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine has a molecular weight of 649.14 g/mol, XLogP of 7.50, 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-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine is sourced from PubChem (CID 126044898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).