trans-(1S,5S)-N,N-dimethyl-2-(methyliminomethyl)-5-[4-(trifluoromethyl)phenyl]cyclohexan-1-amine

C17H23F3N2 — CID 134458811

IUPACtrans-(1S,5S)-N,N-dimethyl-2-(methyliminomethyl)-5-[4-(trifluoromethyl)phenyl]cyclohexan-1-amine
SMILESC/N=C/C1CC[C@H](c2ccc(C(F)(F)F)cc2)C[C@@H]1N(C)C
InChIInChI=1S/C17H23F3N2/c1-21-11-14-5-4-13(10-16(14)22(2)3)12-6-8-15(9-7-12)17(18,19)20/h6-9,11,13-14,16H,4-5,10H2,1-3H3/b21-11+/t13-,14?,16-/m0/s1
InChIKeyWPEOGYGDMJXWGM-FVYOCHISSA-N
MW312.38 g/mol
LogP4.22
Rot. Bonds3

About trans-(1S,5S)-N,N-dimethyl-2-(methyliminomethyl)-5-[4-(trifluoromethyl)phenyl]cyclohexan-1-amine

trans-(1S,5S)-N,N-dimethyl-2-(methyliminomethyl)-5-[4-(trifluoromethyl)phenyl]cyclohexan-1-amine (PubChem CID 134458811) has the molecular formula C17H23F3N2 and a molecular weight of 312.38 g/mol. Its IUPAC name is trans-(1S,5S)-N,N-dimethyl-2-(methyliminomethyl)-5-[4-(trifluoromethyl)phenyl]cyclohexan-1-amine.

Molecular Properties

Compound Nametrans-(1S,5S)-N,N-dimethyl-2-(methyliminomethyl)-5-[4-(trifluoromethyl)phenyl]cyclohexan-1-amine
PubChem CID134458811
Molecular FormulaC17H23F3N2
Molecular Weight312.38 g/mol
Exact Mass312.18
IUPAC Nametrans-(1S,5S)-N,N-dimethyl-2-(methyliminomethyl)-5-[4-(trifluoromethyl)phenyl]cyclohexan-1-amine
SMILESC/N=C/C1CC[C@H](c2ccc(C(F)(F)F)cc2)C[C@@H]1N(C)C
InChIInChI=1S/C17H23F3N2/c1-21-11-14-5-4-13(10-16(14)22(2)3)12-6-8-15(9-7-12)17(18,19)20/h6-9,11,13-14,16H,4-5,10H2,1-3H3/b21-11+/t13-,14?,16-/m0/s1
InChIKeyWPEOGYGDMJXWGM-FVYOCHISSA-N
XLogP4.22
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[4-(trifluoromethyl)phenyl]cyclohexan-1-amine?
The IUPAC name of trans-(1S,5S)-N,N-dimethyl-2-(methyliminomethyl)-5-[4-(trifluoromethyl)phenyl]cyclohexan-1-amine (CID 134458811) is trans-(1S,5S)-N,N-dimethyl-2-(methyliminomethyl)-5-[4-(trifluoromethyl)phenyl]cyclohexan-1-amine.
What is the SMILES notation for trans-(1S,5S)-N,N-dimethyl-2-(methyliminomethyl)-5-[4-(trifluoromethyl)phenyl]cyclohexan-1-amine?
The canonical SMILES for trans-(1S,5S)-N,N-dimethyl-2-(methyliminomethyl)-5-[4-(trifluoromethyl)phenyl]cyclohexan-1-amine is C/N=C/C1CC[C@H](c2ccc(C(F)(F)F)cc2)C[C@@H]1N(C)C.
What is the InChIKey of trans-(1S,5S)-N,N-dimethyl-2-(methyliminomethyl)-5-[4-(trifluoromethyl)phenyl]cyclohexan-1-amine?
The InChIKey is WPEOGYGDMJXWGM-FVYOCHISSA-N. The full InChI is InChI=1S/C17H23F3N2/c1-21-11-14-5-4-13(10-16(14)22(2)3)12-6-8-15(9-7-12)17(18,19)20/h6-9,11,13-14,16H,4-5,10H2,1-3H3/b21-11+/t13-,14?,16-/m0/s1.
What are the key properties of trans-(1S,5S)-N,N-dimethyl-2-(methyliminomethyl)-5-[4-(trifluoromethyl)phenyl]cyclohexan-1-amine?
trans-(1S,5S)-N,N-dimethyl-2-(methyliminomethyl)-5-[4-(trifluoromethyl)phenyl]cyclohexan-1-amine has a molecular weight of 312.38 g/mol, XLogP of 4.22, 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-[4-(trifluoromethyl)phenyl]cyclohexan-1-amine is sourced from PubChem (CID 134458811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).