1-cyclopropyl-1-methyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide

C11H22F3IN4 — CID 110030244

IUPAC1-cyclopropyl-1-methyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
SMILESCN(CCC/N=C(\N)N(C)C1CC1)CC(F)(F)F.I
InChIInChI=1S/C11H21F3N4.HI/c1-17(8-11(12,13)14)7-3-6-16-10(15)18(2)9-4-5-9;/h9H,3-8H2,1-2H3,(H2,15,16);1H
InChIKeyKELXADNOMJEBMI-UHFFFAOYSA-N
MW394.22 g/mol
LogP1.90
Rot. Bonds6

About 1-cyclopropyl-1-methyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide

1-cyclopropyl-1-methyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide (PubChem CID 110030244) has the molecular formula C11H22F3IN4 and a molecular weight of 394.22 g/mol. Its IUPAC name is 1-cyclopropyl-1-methyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclopropyl-1-methyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
PubChem CID110030244
Molecular FormulaC11H22F3IN4
Molecular Weight394.22 g/mol
Exact Mass394.08
IUPAC Name1-cyclopropyl-1-methyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
SMILESCN(CCC/N=C(\N)N(C)C1CC1)CC(F)(F)F.I
InChIInChI=1S/C11H21F3N4.HI/c1-17(8-11(12,13)14)7-3-6-16-10(15)18(2)9-4-5-9;/h9H,3-8H2,1-2H3,(H2,15,16);1H
InChIKeyKELXADNOMJEBMI-UHFFFAOYSA-N
XLogP1.90
TPSA44.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.22
LogP ≤ 51.90
H-Bond Donors ≤ 51
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'}

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Related Compounds

1-Cyclopropyl-2-methyl-1-(2,2,2-trifluoroethyl)guanidine
CID 62358421
1-Ethyl-2-propan-2-yl-1-(2,2,2-trifluoroethyl)guanidine
CID 62362806
2-Cyclopropyl-1-ethyl-1-(2,2,2-trifluoroethyl)guanidine
CID 62362807
1-Cyclopropyl-2-ethyl-1-(2,2,2-trifluoroethyl)guanidine
CID 62363901
1-Cyclopropyl-2-propyl-1-(2,2,2-trifluoroethyl)guanidine
CID 62364119
1-Cyclopropyl-2-propan-2-yl-1-(2,2,2-trifluoroethyl)guanidine
CID 62364120
2-Tert-butyl-1-cyclopropyl-1-(2,2,2-trifluoroethyl)guanidine
CID 62364122
1-Cyclopropyl-2-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)guanidine
CID 62364341
2-Propan-2-yl-1-propyl-1-(2,2,2-trifluoroethyl)guanidine
CID 62364344
2-Cyclopropyl-1-propyl-1-(2,2,2-trifluoroethyl)guanidine
CID 62364566
2-Ethyl-1-propan-2-yl-1-(2,2,2-trifluoroethyl)guanidine
CID 62364569
1-Propan-2-yl-2-propyl-1-(2,2,2-trifluoroethyl)guanidine
CID 62364796

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-1-methyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide?
The IUPAC name of 1-cyclopropyl-1-methyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide (CID 110030244) is 1-cyclopropyl-1-methyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-cyclopropyl-1-methyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide?
The canonical SMILES for 1-cyclopropyl-1-methyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide is CN(CCC/N=C(\N)N(C)C1CC1)CC(F)(F)F.I.
What is the InChIKey of 1-cyclopropyl-1-methyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide?
The InChIKey is KELXADNOMJEBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N4.HI/c1-17(8-11(12,13)14)7-3-6-16-10(15)18(2)9-4-5-9;/h9H,3-8H2,1-2H3,(H2,15,16);1H.
What are the key properties of 1-cyclopropyl-1-methyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide?
1-cyclopropyl-1-methyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide has a molecular weight of 394.22 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-1-methyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide is sourced from PubChem (CID 110030244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).