1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide

C15H27F3IN3O — CID 111208379

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC(F)(F)F)NCCC1=CCCCC1.I
InChIInChI=1S/C15H26F3N3O.HI/c1-19-14(20-9-5-11-22-12-15(16,17)18)21-10-8-13-6-3-2-4-7-13;/h6H,2-5,7-12H2,1H3,(H2,19,20,21);1H
InChIKeyCOJXASHTWWNAJQ-UHFFFAOYSA-N
MW449.30 g/mol
LogP3.63
Rot. Bonds8

About 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide

1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide (PubChem CID 111208379) has the molecular formula C15H27F3IN3O and a molecular weight of 449.30 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
PubChem CID111208379
Molecular FormulaC15H27F3IN3O
Molecular Weight449.30 g/mol
Exact Mass449.12
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC(F)(F)F)NCCC1=CCCCC1.I
InChIInChI=1S/C15H26F3N3O.HI/c1-19-14(20-9-5-11-22-12-15(16,17)18)21-10-8-13-6-3-2-4-7-13;/h6H,2-5,7-12H2,1H3,(H2,19,20,21);1H
InChIKeyCOJXASHTWWNAJQ-UHFFFAOYSA-N
XLogP3.63
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.30
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Hept-6-enyl-1,2-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 109482908
1-[2-(Cyclohexen-1-yl)ethyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111208380
1-[2-(Cyclohexen-1-yl)ethyl]-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111208822
1-[2-(Cyclohexen-1-yl)ethyl]-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111208823
1-[2-(Cyclohexen-1-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778450
1-[2-(Cyclohexen-1-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
CID 111778451
1-[2-(Cyclohexen-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778452
1-[2-(Cyclohexen-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111778453
1-[2-(Cyclohexen-1-yl)ethyl]-2-methyl-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide
CID 112433670
1-[2-(Cyclohexen-1-yl)ethyl]-2-methyl-3-(5,5,5-trifluoropentyl)guanidine
CID 112433671
1-[2-(Cyclohexen-1-yl)ethyl]-3-ethyl-2-(5,5,5-trifluoropentyl)guanidine;hydroiodide
CID 112433688
1-[2-(Cyclohexen-1-yl)ethyl]-3-ethyl-2-(5,5,5-trifluoropentyl)guanidine
CID 112433689

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide (CID 111208379) is 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide is C/N=C(\NCCCOCC(F)(F)F)NCCC1=CCCCC1.I.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The InChIKey is COJXASHTWWNAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F3N3O.HI/c1-19-14(20-9-5-11-22-12-15(16,17)18)21-10-8-13-6-3-2-4-7-13;/h6H,2-5,7-12H2,1H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide has a molecular weight of 449.30 g/mol, XLogP of 3.63, 8 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-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111208379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).