2,4-ditert-butyl-6-[[(1R,2R)-2-[[2-hydroxy-3-(trifluoromethyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]phenol

C29H37F3N2O2 — CID 136870308

IUPAC2,4-ditert-butyl-6-[[(1R,2R)-2-[[2-hydroxy-3-(trifluoromethyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]phenol
SMILESCC(C)(C)c1cc(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cccc(C(F)(F)F)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C29H37F3N2O2/c1-27(2,3)20-14-19(26(36)22(15-20)28(4,5)6)17-34-24-13-8-7-12-23(24)33-16-18-10-9-11-21(25(18)35)29(30,31)32/h9-11,14-17,23-24,35-36H,7-8,12-13H2,1-6H3/b33-16+,34-17+/t23-,24-/m1/s1
InChIKeyPFFGUIZXGYXOSB-SOLAMGGMSA-N
MW502.62 g/mol
LogP7.56
Rot. Bonds4

About 2,4-ditert-butyl-6-[[(1R,2R)-2-[[2-hydroxy-3-(trifluoromethyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]phenol

2,4-ditert-butyl-6-[[(1R,2R)-2-[[2-hydroxy-3-(trifluoromethyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]phenol (PubChem CID 136870308) has the molecular formula C29H37F3N2O2 and a molecular weight of 502.62 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[[(1R,2R)-2-[[2-hydroxy-3-(trifluoromethyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[[(1R,2R)-2-[[2-hydroxy-3-(trifluoromethyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]phenol
PubChem CID136870308
Molecular FormulaC29H37F3N2O2
Molecular Weight502.62 g/mol
Exact Mass502.28
IUPAC Name2,4-ditert-butyl-6-[[(1R,2R)-2-[[2-hydroxy-3-(trifluoromethyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]phenol
SMILESCC(C)(C)c1cc(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cccc(C(F)(F)F)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C29H37F3N2O2/c1-27(2,3)20-14-19(26(36)22(15-20)28(4,5)6)17-34-24-13-8-7-12-23(24)33-16-18-10-9-11-21(25(18)35)29(30,31)32/h9-11,14-17,23-24,35-36H,7-8,12-13H2,1-6H3/b33-16+,34-17+/t23-,24-/m1/s1
InChIKeyPFFGUIZXGYXOSB-SOLAMGGMSA-N
XLogP7.56
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.62
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;manganese(3+)
CID 137305952
2,4-ditert-butyl-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;nickel
CID 137139639
chromium;2,4-ditert-butyl-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;hydrochloride
CID 166597440
cobalt(3+);2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;triiodide
CID 173086543
chromium;2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;chloride
CID 170923546
2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;manganese;chloride
CID 146161249
2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;trichlorochromium
CID 136664418
cobalt(2+);2,4-ditert-butyl-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;diacetate
CID 173167408
chromium;2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;methane;azide
CID 137286067
2-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]benzene-1,3,5-triol
CID 137125280
4-tert-butyl-2-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxy-3-tritylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-tritylphenol
CID 137203959
3-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-1-[3-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-ol
CID 136607421

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[[(1R,2R)-2-[[2-hydroxy-3-(trifluoromethyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[[(1R,2R)-2-[[2-hydroxy-3-(trifluoromethyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]phenol (CID 136870308) is 2,4-ditert-butyl-6-[[(1R,2R)-2-[[2-hydroxy-3-(trifluoromethyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[[(1R,2R)-2-[[2-hydroxy-3-(trifluoromethyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[[(1R,2R)-2-[[2-hydroxy-3-(trifluoromethyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]phenol is CC(C)(C)c1cc(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cccc(C(F)(F)F)c2O)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,4-ditert-butyl-6-[[(1R,2R)-2-[[2-hydroxy-3-(trifluoromethyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]phenol?
The InChIKey is PFFGUIZXGYXOSB-SOLAMGGMSA-N. The full InChI is InChI=1S/C29H37F3N2O2/c1-27(2,3)20-14-19(26(36)22(15-20)28(4,5)6)17-34-24-13-8-7-12-23(24)33-16-18-10-9-11-21(25(18)35)29(30,31)32/h9-11,14-17,23-24,35-36H,7-8,12-13H2,1-6H3/b33-16+,34-17+/t23-,24-/m1/s1.
What are the key properties of 2,4-ditert-butyl-6-[[(1R,2R)-2-[[2-hydroxy-3-(trifluoromethyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]phenol?
2,4-ditert-butyl-6-[[(1R,2R)-2-[[2-hydroxy-3-(trifluoromethyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]phenol has a molecular weight of 502.62 g/mol, XLogP of 7.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[[(1R,2R)-2-[[2-hydroxy-3-(trifluoromethyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]phenol is sourced from PubChem (CID 136870308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).