1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine

C15H27F3N4 — CID 111836157

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine
SMILESC/N=C(/NCCC1=CCCCC1)NCCN(C)CC(F)(F)F
InChIInChI=1S/C15H27F3N4/c1-19-14(20-9-8-13-6-4-3-5-7-13)21-10-11-22(2)12-15(16,17)18/h6H,3-5,7-12H2,1-2H3,(H2,19,20,21)
InChIKeyWRILWVOKJWTSBQ-UHFFFAOYSA-N
MW320.40 g/mol
LogP2.54
Rot. Bonds7

About 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine

1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine (PubChem CID 111836157) has the molecular formula C15H27F3N4 and a molecular weight of 320.40 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine
PubChem CID111836157
Molecular FormulaC15H27F3N4
Molecular Weight320.40 g/mol
Exact Mass320.22
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine
SMILESC/N=C(/NCCC1=CCCCC1)NCCN(C)CC(F)(F)F
InChIInChI=1S/C15H27F3N4/c1-19-14(20-9-8-13-6-4-3-5-7-13)21-10-11-22(2)12-15(16,17)18/h6H,3-5,7-12H2,1-2H3,(H2,19,20,21)
InChIKeyWRILWVOKJWTSBQ-UHFFFAOYSA-N
XLogP2.54
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(Cyclohexen-1-yl)ethyl]-3-ethyl-2-methylguanidine
CID 95908016
3-[2-(Cyclohexen-1-yl)ethyl]-1,1,2-trimethylguanidine
CID 100611868
N-[2-(cyclohexen-1-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377592
N-[2-(cyclohexen-1-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377593
N-[2-(cyclopenten-1-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378511
N-[2-(cyclopenten-1-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378512
N'-[2-(cyclopenten-1-yl)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109379045
N'-[2-(cyclopenten-1-yl)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109379046
1-[2-(Cyclopenten-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471598
1-[2-(Cyclopenten-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109471599
1-[2-(Cyclopenten-1-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474726
1-[2-(Cyclopenten-1-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
CID 109474727

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine (CID 111836157) is 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine is C/N=C(/NCCC1=CCCCC1)NCCN(C)CC(F)(F)F.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine?
The InChIKey is WRILWVOKJWTSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F3N4/c1-19-14(20-9-8-13-6-4-3-5-7-13)21-10-11-22(2)12-15(16,17)18/h6H,3-5,7-12H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine?
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine has a molecular weight of 320.40 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine is sourced from PubChem (CID 111836157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).