1-cyclopropyl-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide

C12H22F3IN4 — CID 110030224

IUPAC1-cyclopropyl-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
SMILESCN(/C(N)=N/CC1CCN(CC(F)(F)F)C1)C1CC1.I
InChIInChI=1S/C12H21F3N4.HI/c1-18(10-2-3-10)11(16)17-6-9-4-5-19(7-9)8-12(13,14)15;/h9-10H,2-8H2,1H3,(H2,16,17);1H
InChIKeyRMVFYJJUSMHGET-UHFFFAOYSA-N
MW406.23 g/mol
LogP1.90
Rot. Bonds4

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

1-cyclopropyl-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide (PubChem CID 110030224) has the molecular formula C12H22F3IN4 and a molecular weight of 406.23 g/mol. Its IUPAC name is 1-cyclopropyl-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclopropyl-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
PubChem CID110030224
Molecular FormulaC12H22F3IN4
Molecular Weight406.23 g/mol
Exact Mass406.08
IUPAC Name1-cyclopropyl-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
SMILESCN(/C(N)=N/CC1CCN(CC(F)(F)F)C1)C1CC1.I
InChIInChI=1S/C12H21F3N4.HI/c1-18(10-2-3-10)11(16)17-6-9-4-5-19(7-9)8-12(13,14)15;/h9-10H,2-8H2,1H3,(H2,16,17);1H
InChIKeyRMVFYJJUSMHGET-UHFFFAOYSA-N
XLogP1.90
TPSA44.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.23
LogP ≤ 51.90
H-Bond Donors ≤ 51
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': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-cyclopropyl-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide (CID 110030224) is 1-cyclopropyl-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-cyclopropyl-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-cyclopropyl-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide is CN(/C(N)=N/CC1CCN(CC(F)(F)F)C1)C1CC1.I.
What is the InChIKey of 1-cyclopropyl-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
The InChIKey is RMVFYJJUSMHGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N4.HI/c1-18(10-2-3-10)11(16)17-6-9-4-5-19(7-9)8-12(13,14)15;/h9-10H,2-8H2,1H3,(H2,16,17);1H.
What are the key properties of 1-cyclopropyl-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
1-cyclopropyl-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide has a molecular weight of 406.23 g/mol, XLogP of 1.90, 4 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-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 110030224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).