N-[(E)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine

C15H16ClF7N2O2 — CID 126036197

About N-[(E)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine

N-[(E)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine (PubChem CID 126036197) has the molecular formula C15H16ClF7N2O2 and a molecular weight of 424.74 g/mol. Its IUPAC name is N-[(E)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine.

Molecular Properties

• Compound Name: N-[(E)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
• PubChem CID: 126036197
• Molecular Formula: C15H16ClF7N2O2
• Molecular Weight: 424.74 g/mol
• Exact Mass: 424.08
• IUPAC Name: N-[(E)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
• SMILES: CC[C@@H](C)Oc1c(Cl)cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc1OC
• InChI: InChI=1S/C15H16ClF7N2O2/c1-4-8(2)27-12-10(16)5-9(6-11(12)26-3)7-24-25-15(22,23)13(17,18)14(19,20)21/h5-8,25H,4H2,1-3H3/b24-7+/t8-/m1/s1
• InChIKey: AZMBTWZZIORCPX-BUAGIIGSSA-N
• XLogP: 5.24
• TPSA: 42.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.74
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?

The IUPAC name of N-[(E)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine (CID 126036197) is N-[(E)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine.

What is the SMILES notation for N-[(E)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?

The canonical SMILES for N-[(E)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine is CC[C@@H](C)Oc1c(Cl)cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc1OC.

What is the InChIKey of N-[(E)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?

The InChIKey is AZMBTWZZIORCPX-BUAGIIGSSA-N. The full InChI is InChI=1S/C15H16ClF7N2O2/c1-4-8(2)27-12-10(16)5-9(6-11(12)26-3)7-24-25-15(22,23)13(17,18)14(19,20)21/h5-8,25H,4H2,1-3H3/b24-7+/t8-/m1/s1.

What are the key properties of N-[(E)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?

N-[(E)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine has a molecular weight of 424.74 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine is sourced from PubChem (CID 126036197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).