2-[[(1S,2S)-2-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(trifluoromethoxy)phenol

C22H20F6N2O4 — CID 177457494

IUPAC2-[[(1S,2S)-2-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(trifluoromethoxy)phenol
SMILESOc1ccc(OC(F)(F)F)cc1/C=N/[C@H]1CCCC[C@@H]1/N=C/c1cc(OC(F)(F)F)ccc1O
InChIInChI=1S/C22H20F6N2O4/c23-21(24,25)33-15-5-7-19(31)13(9-15)11-29-17-3-1-2-4-18(17)30-12-14-10-16(6-8-20(14)32)34-22(26,27)28/h5-12,17-18,31-32H,1-4H2/b29-11+,30-12+/t17-,18-/m0/s1
InChIKeyCHRPMHZJTWPRHM-GIQNTZGSSA-N
MW490.40 g/mol
LogP5.74
Rot. Bonds6

About 2-[[(1S,2S)-2-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(trifluoromethoxy)phenol

2-[[(1S,2S)-2-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(trifluoromethoxy)phenol (PubChem CID 177457494) has the molecular formula C22H20F6N2O4 and a molecular weight of 490.40 g/mol. Its IUPAC name is 2-[[(1S,2S)-2-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(trifluoromethoxy)phenol.

Molecular Properties

Compound Name2-[[(1S,2S)-2-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(trifluoromethoxy)phenol
PubChem CID177457494
Molecular FormulaC22H20F6N2O4
Molecular Weight490.40 g/mol
Exact Mass490.13
IUPAC Name2-[[(1S,2S)-2-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(trifluoromethoxy)phenol
SMILESOc1ccc(OC(F)(F)F)cc1/C=N/[C@H]1CCCC[C@@H]1/N=C/c1cc(OC(F)(F)F)ccc1O
InChIInChI=1S/C22H20F6N2O4/c23-21(24,25)33-15-5-7-19(31)13(9-15)11-29-17-3-1-2-4-18(17)30-12-14-10-16(6-8-20(14)32)34-22(26,27)28/h5-12,17-18,31-32H,1-4H2/b29-11+,30-12+/t17-,18-/m0/s1
InChIKeyCHRPMHZJTWPRHM-GIQNTZGSSA-N
XLogP5.74
TPSA83.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.40
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[(1S,2S)-2-aminocyclohexyl]iminomethyl]-4-methoxyphenol
CID 135750215
4-tert-butyl-2-[[2-[(5-tert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol
CID 136775436
copper;2-[[(1S,2S)-2-[(2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol
CID 135501676
4-ethyl-2-[[2-[(5-ethyl-2-hydroxyphenyl)methylideneamino]cyclopentyl]iminomethyl]phenol
CID 137148214
2-hydroxy-N-[(E)-[2-hydroxy-5-(trifluoromethoxy)phenyl]methylideneamino]benzamide
CID 135959938
4-tert-butyl-2-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;cobalt;nitric acid
CID 165430868
copper(1+);(2,5-dimethoxyphenyl)methylidene-[2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]cyclohexyl]-methylazanium
CID 142829958
2-[[(1S,2R)-2-[(5-dodecyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-octylphenol
CID 140600781
4-chloro-2-[[4-(trifluoromethoxy)phenyl]iminomethyl]phenol
CID 162659279
2-[(R)-amino(cyclopentyl)methyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171210144
2-[2-[[2-hydroxy-5-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]ethyliminomethyl]-4-[(2-methylpropan-2-yl)oxy]phenol
CID 142265879
2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-(trifluoromethoxy)phenol
CID 168617008

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2S)-2-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(trifluoromethoxy)phenol?
The IUPAC name of 2-[[(1S,2S)-2-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(trifluoromethoxy)phenol (CID 177457494) is 2-[[(1S,2S)-2-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(trifluoromethoxy)phenol.
What is the SMILES notation for 2-[[(1S,2S)-2-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(trifluoromethoxy)phenol?
The canonical SMILES for 2-[[(1S,2S)-2-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(trifluoromethoxy)phenol is Oc1ccc(OC(F)(F)F)cc1/C=N/[C@H]1CCCC[C@@H]1/N=C/c1cc(OC(F)(F)F)ccc1O.
What is the InChIKey of 2-[[(1S,2S)-2-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(trifluoromethoxy)phenol?
The InChIKey is CHRPMHZJTWPRHM-GIQNTZGSSA-N. The full InChI is InChI=1S/C22H20F6N2O4/c23-21(24,25)33-15-5-7-19(31)13(9-15)11-29-17-3-1-2-4-18(17)30-12-14-10-16(6-8-20(14)32)34-22(26,27)28/h5-12,17-18,31-32H,1-4H2/b29-11+,30-12+/t17-,18-/m0/s1.
What are the key properties of 2-[[(1S,2S)-2-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(trifluoromethoxy)phenol?
2-[[(1S,2S)-2-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(trifluoromethoxy)phenol has a molecular weight of 490.40 g/mol, XLogP of 5.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2S)-2-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(trifluoromethoxy)phenol is sourced from PubChem (CID 177457494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).