trans-(1S,5S)-N,N-dimethyl-2-(methyliminomethyl)-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine oxide

C17H23F3N2O — CID 134458822

IUPACtrans-(1S,5S)-N,N-dimethyl-2-(methyliminomethyl)-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine oxide
SMILESC/N=C/C1CC[C@H](c2cccc(C(F)(F)F)c2)C[C@@H]1[N+](C)(C)[O-]
InChIInChI=1S/C17H23F3N2O/c1-21-11-14-8-7-13(10-16(14)22(2,3)23)12-5-4-6-15(9-12)17(18,19)20/h4-6,9,11,13-14,16H,7-8,10H2,1-3H3/b21-11+/t13-,14?,16-/m0/s1
InChIKeyBEHQXLOUMVJOBL-FVYOCHISSA-N
MW328.38 g/mol
LogP4.23
Rot. Bonds3

About trans-(1S,5S)-N,N-dimethyl-2-(methyliminomethyl)-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine oxide

trans-(1S,5S)-N,N-dimethyl-2-(methyliminomethyl)-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine oxide (PubChem CID 134458822) has the molecular formula C17H23F3N2O and a molecular weight of 328.38 g/mol. Its IUPAC name is trans-(1S,5S)-N,N-dimethyl-2-(methyliminomethyl)-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine oxide.

Molecular Properties

Compound Nametrans-(1S,5S)-N,N-dimethyl-2-(methyliminomethyl)-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine oxide
PubChem CID134458822
Molecular FormulaC17H23F3N2O
Molecular Weight328.38 g/mol
Exact Mass328.18
IUPAC Nametrans-(1S,5S)-N,N-dimethyl-2-(methyliminomethyl)-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine oxide
SMILESC/N=C/C1CC[C@H](c2cccc(C(F)(F)F)c2)C[C@@H]1[N+](C)(C)[O-]
InChIInChI=1S/C17H23F3N2O/c1-21-11-14-8-7-13(10-16(14)22(2,3)23)12-5-4-6-15(9-12)17(18,19)20/h4-6,9,11,13-14,16H,7-8,10H2,1-3H3/b21-11+/t13-,14?,16-/m0/s1
InChIKeyBEHQXLOUMVJOBL-FVYOCHISSA-N
XLogP4.23
TPSA35.42 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,5S)-N,N-dimethyl-2-(methyliminomethyl)-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine oxide?
The IUPAC name of trans-(1S,5S)-N,N-dimethyl-2-(methyliminomethyl)-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine oxide (CID 134458822) is trans-(1S,5S)-N,N-dimethyl-2-(methyliminomethyl)-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine oxide.
What is the SMILES notation for trans-(1S,5S)-N,N-dimethyl-2-(methyliminomethyl)-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine oxide?
The canonical SMILES for trans-(1S,5S)-N,N-dimethyl-2-(methyliminomethyl)-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine oxide is C/N=C/C1CC[C@H](c2cccc(C(F)(F)F)c2)C[C@@H]1[N+](C)(C)[O-].
What is the InChIKey of trans-(1S,5S)-N,N-dimethyl-2-(methyliminomethyl)-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine oxide?
The InChIKey is BEHQXLOUMVJOBL-FVYOCHISSA-N. The full InChI is InChI=1S/C17H23F3N2O/c1-21-11-14-8-7-13(10-16(14)22(2,3)23)12-5-4-6-15(9-12)17(18,19)20/h4-6,9,11,13-14,16H,7-8,10H2,1-3H3/b21-11+/t13-,14?,16-/m0/s1.
What are the key properties of trans-(1S,5S)-N,N-dimethyl-2-(methyliminomethyl)-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine oxide?
trans-(1S,5S)-N,N-dimethyl-2-(methyliminomethyl)-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine oxide has a molecular weight of 328.38 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,5S)-N,N-dimethyl-2-(methyliminomethyl)-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine oxide is sourced from PubChem (CID 134458822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).