N-[(Z)-(3,5-dibromo-2-propan-2-yloxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine

C13H11Br2F7N2O — CID 126054852

About N-[(Z)-(3,5-dibromo-2-propan-2-yloxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine

N-[(Z)-(3,5-dibromo-2-propan-2-yloxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine (PubChem CID 126054852) has the molecular formula C13H11Br2F7N2O and a molecular weight of 504.04 g/mol. Its IUPAC name is N-[(Z)-(3,5-dibromo-2-propan-2-yloxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine.

Molecular Properties

• Compound Name: N-[(Z)-(3,5-dibromo-2-propan-2-yloxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
• PubChem CID: 126054852
• Molecular Formula: C13H11Br2F7N2O
• Molecular Weight: 504.04 g/mol
• Exact Mass: 501.91
• IUPAC Name: N-[(Z)-(3,5-dibromo-2-propan-2-yloxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
• SMILES: CC(C)Oc1c(Br)cc(Br)cc1/C=N\NC(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C13H11Br2F7N2O/c1-6(2)25-10-7(3-8(14)4-9(10)15)5-23-24-13(21,22)11(16,17)12(18,19)20/h3-6,24H,1-2H3/b23-5-
• InChIKey: ONOLTCGYZINJKH-FPQMYIDKSA-N
• XLogP: 5.71
• TPSA: 33.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.04
LogP ≤ 5	5.71
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-[(Z)-(3,5-dibromo-2-propan-2-yloxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?

The IUPAC name of N-[(Z)-(3,5-dibromo-2-propan-2-yloxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine (CID 126054852) is N-[(Z)-(3,5-dibromo-2-propan-2-yloxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine.

What is the SMILES notation for N-[(Z)-(3,5-dibromo-2-propan-2-yloxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?

The canonical SMILES for N-[(Z)-(3,5-dibromo-2-propan-2-yloxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine is CC(C)Oc1c(Br)cc(Br)cc1/C=N\NC(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of N-[(Z)-(3,5-dibromo-2-propan-2-yloxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?

The InChIKey is ONOLTCGYZINJKH-FPQMYIDKSA-N. The full InChI is InChI=1S/C13H11Br2F7N2O/c1-6(2)25-10-7(3-8(14)4-9(10)15)5-23-24-13(21,22)11(16,17)12(18,19)20/h3-6,24H,1-2H3/b23-5-.

What are the key properties of N-[(Z)-(3,5-dibromo-2-propan-2-yloxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?

N-[(Z)-(3,5-dibromo-2-propan-2-yloxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine has a molecular weight of 504.04 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-(3,5-dibromo-2-propan-2-yloxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine is sourced from PubChem (CID 126054852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).