1,2-dimethyl-3-[[3-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide

C11H21F3IN3 — CID 86778670

IUPAC1,2-dimethyl-3-[[3-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NC)NCC1CCCC(C(F)(F)F)C1.I
InChIInChI=1S/C11H20F3N3.HI/c1-15-10(16-2)17-7-8-4-3-5-9(6-8)11(12,13)14;/h8-9H,3-7H2,1-2H3,(H2,15,16,17);1H
InChIKeyBMRYDGSZGTVFSP-UHFFFAOYSA-N
MW379.21 g/mol
LogP2.77
Rot. Bonds2

About 1,2-dimethyl-3-[[3-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide

1,2-dimethyl-3-[[3-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide (PubChem CID 86778670) has the molecular formula C11H21F3IN3 and a molecular weight of 379.21 g/mol. Its IUPAC name is 1,2-dimethyl-3-[[3-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-3-[[3-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide
PubChem CID86778670
Molecular FormulaC11H21F3IN3
Molecular Weight379.21 g/mol
Exact Mass379.07
IUPAC Name1,2-dimethyl-3-[[3-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NC)NCC1CCCC(C(F)(F)F)C1.I
InChIInChI=1S/C11H20F3N3.HI/c1-15-10(16-2)17-7-8-4-3-5-9(6-8)11(12,13)14;/h8-9H,3-7H2,1-2H3,(H2,15,16,17);1H
InChIKeyBMRYDGSZGTVFSP-UHFFFAOYSA-N
XLogP2.77
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.21
LogP ≤ 52.77
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'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[[3-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-3-[[3-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide (CID 86778670) is 1,2-dimethyl-3-[[3-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-3-[[3-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-3-[[3-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide is C/N=C(\NC)NCC1CCCC(C(F)(F)F)C1.I.
What is the InChIKey of 1,2-dimethyl-3-[[3-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide?
The InChIKey is BMRYDGSZGTVFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3N3.HI/c1-15-10(16-2)17-7-8-4-3-5-9(6-8)11(12,13)14;/h8-9H,3-7H2,1-2H3,(H2,15,16,17);1H.
What are the key properties of 1,2-dimethyl-3-[[3-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide?
1,2-dimethyl-3-[[3-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide has a molecular weight of 379.21 g/mol, XLogP of 2.77, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[[3-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 86778670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).