N-[(E)-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine

C18H14BrF7N2O — CID 126046078

About N-[(E)-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine

N-[(E)-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine (PubChem CID 126046078) has the molecular formula C18H14BrF7N2O and a molecular weight of 487.21 g/mol. Its IUPAC name is N-[(E)-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine.

Molecular Properties

• Compound Name: N-[(E)-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
• PubChem CID: 126046078
• Molecular Formula: C18H14BrF7N2O
• Molecular Weight: 487.21 g/mol
• Exact Mass: 486.02
• IUPAC Name: N-[(E)-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
• SMILES: Cc1ccc(COc2ccc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc2Br)cc1
• InChI: InChI=1S/C18H14BrF7N2O/c1-11-2-4-12(5-3-11)10-29-15-7-6-13(8-14(15)19)9-27-28-18(25,26)16(20,21)17(22,23)24/h2-9,28H,10H2,1H3/b27-9+
• InChIKey: XBMZVRGYKOKOPL-OXUBWTJQSA-N
• XLogP: 6.05
• TPSA: 33.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.21
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?

The IUPAC name of N-[(E)-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine (CID 126046078) is N-[(E)-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine.

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

The canonical SMILES for N-[(E)-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine is Cc1ccc(COc2ccc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc2Br)cc1.

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

The InChIKey is XBMZVRGYKOKOPL-OXUBWTJQSA-N. The full InChI is InChI=1S/C18H14BrF7N2O/c1-11-2-4-12(5-3-11)10-29-15-7-6-13(8-14(15)19)9-27-28-18(25,26)16(20,21)17(22,23)24/h2-9,28H,10H2,1H3/b27-9+.

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

N-[(E)-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine has a molecular weight of 487.21 g/mol, XLogP of 6.05, 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-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine is sourced from PubChem (CID 126046078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).