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

C13H23F3IN3 — CID 111778452

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCC1=CCCCC1)NCCC(F)(F)F.I
InChIInChI=1S/C13H22F3N3.HI/c1-17-12(19-10-8-13(14,15)16)18-9-7-11-5-3-2-4-6-11;/h5H,2-4,6-10H2,1H3,(H2,17,18,19);1H
InChIKeyJXELBUNZSBLSAD-UHFFFAOYSA-N
MW405.25 g/mol
LogP3.61
Rot. Bonds5

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

1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 111778452) has the molecular formula C13H23F3IN3 and a molecular weight of 405.25 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID111778452
Molecular FormulaC13H23F3IN3
Molecular Weight405.25 g/mol
Exact Mass405.09
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCC1=CCCCC1)NCCC(F)(F)F.I
InChIInChI=1S/C13H22F3N3.HI/c1-17-12(19-10-8-13(14,15)16)18-9-7-11-5-3-2-4-6-11;/h5H,2-4,6-10H2,1H3,(H2,17,18,19);1H
InChIKeyJXELBUNZSBLSAD-UHFFFAOYSA-N
XLogP3.61
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.25
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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-[2-(Cyclohexen-1-yl)ethyl]-3-ethyl-2-methylguanidine
CID 95908016
3-[2-(Cyclohexen-1-yl)ethyl]-1,1,2-trimethylguanidine
CID 100611868
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
1-[2-(Cyclohexen-1-yl)ethyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111208379
1-[2-(Cyclohexen-1-yl)ethyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111208380
1-[2-(Cyclohexen-1-yl)ethyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111208770
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]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 111209155

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 111778452) is 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is C/N=C(/NCCC1=CCCCC1)NCCC(F)(F)F.I.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is JXELBUNZSBLSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N3.HI/c1-17-12(19-10-8-13(14,15)16)18-9-7-11-5-3-2-4-6-11;/h5H,2-4,6-10H2,1H3,(H2,17,18,19);1H.
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 405.25 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 111778452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).