N-[(E)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine

C15H12F7IN2O2 — CID 126051045

IUPACN-[(E)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
SMILESC#CCOc1c(I)cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc1OCC
InChIInChI=1S/C15H12F7IN2O2/c1-3-5-27-12-10(23)6-9(7-11(12)26-4-2)8-24-25-15(21,22)13(16,17)14(18,19)20/h1,6-8,25H,4-5H2,2H3/b24-8+
InChIKeyOLKKRRVKUPPSLQ-KTZMUZOWSA-N
MW512.16 g/mol
LogP4.42
Rot. Bonds8

About N-[(E)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine

N-[(E)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine (PubChem CID 126051045) has the molecular formula C15H12F7IN2O2 and a molecular weight of 512.16 g/mol. Its IUPAC name is N-[(E)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine.

Molecular Properties

Compound NameN-[(E)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
PubChem CID126051045
Molecular FormulaC15H12F7IN2O2
Molecular Weight512.16 g/mol
Exact Mass511.98
IUPAC NameN-[(E)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
SMILESC#CCOc1c(I)cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc1OCC
InChIInChI=1S/C15H12F7IN2O2/c1-3-5-27-12-10(23)6-9(7-11(12)26-4-2)8-24-25-15(21,22)13(16,17)14(18,19)20/h1,6-8,25H,4-5H2,2H3/b24-8+
InChIKeyOLKKRRVKUPPSLQ-KTZMUZOWSA-N
XLogP4.42
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.16
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

N-[(E)-(4-ethoxy-3,5-diiodophenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126039325
N-[(E)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126044821
N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 29148451
N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126045651
methyl 2-[2-bromo-6-ethoxy-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]acetate
CID 126042313
N-[(E)-[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126036097
N-[(E)-(3-bromo-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126039185
N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 92659188
1-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)-N-(4-phenoxyphenyl)methanimine
CID 126208248
N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126052336
2-[2-bromo-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-iodophenoxy]acetic acid
CID 126051909
N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126048601

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?
The IUPAC name of N-[(E)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine (CID 126051045) is N-[(E)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine.
What is the SMILES notation for N-[(E)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?
The canonical SMILES for N-[(E)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine is C#CCOc1c(I)cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc1OCC.
What is the InChIKey of N-[(E)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?
The InChIKey is OLKKRRVKUPPSLQ-KTZMUZOWSA-N. The full InChI is InChI=1S/C15H12F7IN2O2/c1-3-5-27-12-10(23)6-9(7-11(12)26-4-2)8-24-25-15(21,22)13(16,17)14(18,19)20/h1,6-8,25H,4-5H2,2H3/b24-8+.
What are the key properties of N-[(E)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?
N-[(E)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine has a molecular weight of 512.16 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine is sourced from PubChem (CID 126051045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).