2-tert-butyl-6-[[(1S,2S)-2-[(3-tert-butyl-5-fluoro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-fluorophenol

C28H36F2N2O2 — CID 177446398

About 2-tert-butyl-6-[[(1S,2S)-2-[(3-tert-butyl-5-fluoro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-fluorophenol

2-tert-butyl-6-[[(1S,2S)-2-[(3-tert-butyl-5-fluoro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-fluorophenol (PubChem CID 177446398) has the molecular formula C28H36F2N2O2 and a molecular weight of 470.60 g/mol. Its IUPAC name is 2-tert-butyl-6-[[(1S,2S)-2-[(3-tert-butyl-5-fluoro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-fluorophenol.

Molecular Properties

• Compound Name: 2-tert-butyl-6-[[(1S,2S)-2-[(3-tert-butyl-5-fluoro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-fluorophenol
• PubChem CID: 177446398
• Molecular Formula: C28H36F2N2O2
• Molecular Weight: 470.60 g/mol
• Exact Mass: 470.27
• IUPAC Name: 2-tert-butyl-6-[[(1S,2S)-2-[(3-tert-butyl-5-fluoro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-fluorophenol
• SMILES: CC(C)(C)c1cc(F)cc(/C=N/[C@H]2CCCC[C@@H]2/N=C/c2cc(F)cc(C(C)(C)C)c2O)c1O
• InChI: InChI=1S/C28H36F2N2O2/c1-27(2,3)21-13-19(29)11-17(25(21)33)15-31-23-9-7-8-10-24(23)32-16-18-12-20(30)14-22(26(18)34)28(4,5)6/h11-16,23-24,33-34H,7-10H2,1-6H3/b31-15+,32-16+/t23-,24-/m0/s1
• InChIKey: GEIRUATUZSBDFR-MVIYOYIKSA-N
• XLogP: 6.82
• TPSA: 65.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.60
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[[(1S,2S)-2-[(3-tert-butyl-5-fluoro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-fluorophenol?

The IUPAC name of 2-tert-butyl-6-[[(1S,2S)-2-[(3-tert-butyl-5-fluoro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-fluorophenol (CID 177446398) is 2-tert-butyl-6-[[(1S,2S)-2-[(3-tert-butyl-5-fluoro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-fluorophenol.

What is the SMILES notation for 2-tert-butyl-6-[[(1S,2S)-2-[(3-tert-butyl-5-fluoro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-fluorophenol?

The canonical SMILES for 2-tert-butyl-6-[[(1S,2S)-2-[(3-tert-butyl-5-fluoro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-fluorophenol is CC(C)(C)c1cc(F)cc(/C=N/[C@H]2CCCC[C@@H]2/N=C/c2cc(F)cc(C(C)(C)C)c2O)c1O.

What is the InChIKey of 2-tert-butyl-6-[[(1S,2S)-2-[(3-tert-butyl-5-fluoro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-fluorophenol?

The InChIKey is GEIRUATUZSBDFR-MVIYOYIKSA-N. The full InChI is InChI=1S/C28H36F2N2O2/c1-27(2,3)21-13-19(29)11-17(25(21)33)15-31-23-9-7-8-10-24(23)32-16-18-12-20(30)14-22(26(18)34)28(4,5)6/h11-16,23-24,33-34H,7-10H2,1-6H3/b31-15+,32-16+/t23-,24-/m0/s1.

What are the key properties of 2-tert-butyl-6-[[(1S,2S)-2-[(3-tert-butyl-5-fluoro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-fluorophenol?

2-tert-butyl-6-[[(1S,2S)-2-[(3-tert-butyl-5-fluoro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-fluorophenol has a molecular weight of 470.60 g/mol, XLogP of 6.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-6-[[(1S,2S)-2-[(3-tert-butyl-5-fluoro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-fluorophenol is sourced from PubChem (CID 177446398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).