trans-(1R,2R)-2-[benzyl-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]amino]cyclohexan-1-ol

C21H23F3N2O — CID 10317391

IUPACtrans-(1R,2R)-2-[benzyl-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]amino]cyclohexan-1-ol
SMILESO[C@@H]1CCCC[C@H]1N(Cc1ccccc1)/N=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H23F3N2O/c22-21(23,24)18-10-6-9-17(13-18)14-25-26(15-16-7-2-1-3-8-16)19-11-4-5-12-20(19)27/h1-3,6-10,13-14,19-20,27H,4-5,11-12,15H2/b25-14+/t19-,20-/m1/s1
InChIKeyIRXMZBUORBJYOO-VMTUJZNWSA-N
MW376.42 g/mol
LogP4.84
Rot. Bonds5

About trans-(1R,2R)-2-[benzyl-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]amino]cyclohexan-1-ol

trans-(1R,2R)-2-[benzyl-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]amino]cyclohexan-1-ol (PubChem CID 10317391) has the molecular formula C21H23F3N2O and a molecular weight of 376.42 g/mol. Its IUPAC name is trans-(1R,2R)-2-[benzyl-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]amino]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[benzyl-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]amino]cyclohexan-1-ol
PubChem CID10317391
Molecular FormulaC21H23F3N2O
Molecular Weight376.42 g/mol
Exact Mass376.18
IUPAC Nametrans-(1R,2R)-2-[benzyl-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]amino]cyclohexan-1-ol
SMILESO[C@@H]1CCCC[C@H]1N(Cc1ccccc1)/N=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H23F3N2O/c22-21(23,24)18-10-6-9-17(13-18)14-25-26(15-16-7-2-1-3-8-16)19-11-4-5-12-20(19)27/h1-3,6-10,13-14,19-20,27H,4-5,11-12,15H2/b25-14+/t19-,20-/m1/s1
InChIKeyIRXMZBUORBJYOO-VMTUJZNWSA-N
XLogP4.84
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[benzyl-[(E)-2,2,2-trifluoroethylideneamino]amino]-2-phenylethanol
CID 177631964
trans-(1R,2R)-2-[[(E)-(4-fluorophenyl)methylideneamino]-methylamino]cyclohexan-1-ol
CID 10422222
3-(p-Fluorophenyl)-2-(2-hydroxyhexyl)-4,5-dihydropyridazin
CID 22751166
trans-(1R,2R)-2-[benzyl-[(E)-(4-fluorophenyl)methylideneamino]amino]cyclohexan-1-ol
CID 9996491
trans-(1R,2R)-2-[benzyl-[(E)-(3-fluorophenyl)methylideneamino]amino]cyclohexan-1-ol
CID 10245831
trans-(1R,2R)-2-[methyl-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]amino]cyclohexan-1-ol
CID 10357433
trans-(1R,2R)-2-[[(E)-(3-fluorophenyl)methylideneamino]-methylamino]cyclohexan-1-ol
CID 11776888
trans-(1S,2S)-2-[[(E)-(4-fluorophenyl)methylideneamino]-methylamino]cyclohexan-1-ol
CID 177408903
trans-(1S,2S)-2-[methyl-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]amino]cyclohexan-1-ol
CID 177567725
trans-(1S,2S)-2-[[(E)-(3-fluorophenyl)methylideneamino]-methylamino]cyclohexan-1-ol
CID 177614381
trans-(1R,2R)-2-[benzyl-[(E)-benzylideneamino]amino]cyclohexan-1-ol
CID 10063885
trans-(1R,2R)-2-[benzyl-[(E)-(4-chlorophenyl)methylideneamino]amino]cyclohexan-1-ol
CID 10246805

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[benzyl-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]amino]cyclohexan-1-ol?
The IUPAC name of trans-(1R,2R)-2-[benzyl-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]amino]cyclohexan-1-ol (CID 10317391) is trans-(1R,2R)-2-[benzyl-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]amino]cyclohexan-1-ol.
What is the SMILES notation for trans-(1R,2R)-2-[benzyl-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]amino]cyclohexan-1-ol?
The canonical SMILES for trans-(1R,2R)-2-[benzyl-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]amino]cyclohexan-1-ol is O[C@@H]1CCCC[C@H]1N(Cc1ccccc1)/N=C/c1cccc(C(F)(F)F)c1.
What is the InChIKey of trans-(1R,2R)-2-[benzyl-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]amino]cyclohexan-1-ol?
The InChIKey is IRXMZBUORBJYOO-VMTUJZNWSA-N. The full InChI is InChI=1S/C21H23F3N2O/c22-21(23,24)18-10-6-9-17(13-18)14-25-26(15-16-7-2-1-3-8-16)19-11-4-5-12-20(19)27/h1-3,6-10,13-14,19-20,27H,4-5,11-12,15H2/b25-14+/t19-,20-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[benzyl-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]amino]cyclohexan-1-ol?
trans-(1R,2R)-2-[benzyl-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]amino]cyclohexan-1-ol has a molecular weight of 376.42 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[benzyl-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]amino]cyclohexan-1-ol is sourced from PubChem (CID 10317391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).