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

C12H24F3IN4 — CID 110912183

IUPAC2-(2-methylpropyl)-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
SMILESCC(C)C/N=C(\N)NCC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C12H23F3N4.HI/c1-9(2)5-17-11(16)18-6-10-3-4-19(7-10)8-12(13,14)15;/h9-10H,3-8H2,1-2H3,(H3,16,17,18);1H
InChIKeyAJZDCTLDSDONOI-UHFFFAOYSA-N
MW408.25 g/mol
LogP2.05
Rot. Bonds5

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

2-(2-methylpropyl)-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide (PubChem CID 110912183) has the molecular formula C12H24F3IN4 and a molecular weight of 408.25 g/mol. Its IUPAC name is 2-(2-methylpropyl)-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2-methylpropyl)-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
PubChem CID110912183
Molecular FormulaC12H24F3IN4
Molecular Weight408.25 g/mol
Exact Mass408.10
IUPAC Name2-(2-methylpropyl)-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
SMILESCC(C)C/N=C(\N)NCC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C12H23F3N4.HI/c1-9(2)5-17-11(16)18-6-10-3-4-19(7-10)8-12(13,14)15;/h9-10H,3-8H2,1-2H3,(H3,16,17,18);1H
InChIKeyAJZDCTLDSDONOI-UHFFFAOYSA-N
XLogP2.05
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.25
LogP ≤ 52.05
H-Bond Donors ≤ 52
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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Related Compounds

1-(3-methylbutyl)-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111065403
2-(2-methylpropyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111085498
1-[(1-methylpiperidin-3-yl)methyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 110912317
2-(2-methylpropyl)-1-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111077501
2-(2-methylpropyl)-1-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111810830
(2R)-2-amino-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propanamide;dihydrochloride
CID 119854697
1-propyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 110912181
2-methyl-1-propan-2-yl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111125433
tert-butyl 3-[[[N'-(2-methylpropyl)carbamimidoyl]amino]methyl]pyrrolidine-1-carboxylate;hydroiodide
CID 110032329
1-butan-2-yl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 51132120
2-methyl-1-propan-2-yl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111125434
5-amino-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pentanamide
CID 104684171

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-(2-methylpropyl)-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide (CID 110912183) is 2-(2-methylpropyl)-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(2-methylpropyl)-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-(2-methylpropyl)-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide is CC(C)C/N=C(\N)NCC1CCN(CC(F)(F)F)C1.I.
What is the InChIKey of 2-(2-methylpropyl)-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
The InChIKey is AJZDCTLDSDONOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N4.HI/c1-9(2)5-17-11(16)18-6-10-3-4-19(7-10)8-12(13,14)15;/h9-10H,3-8H2,1-2H3,(H3,16,17,18);1H.
What are the key properties of 2-(2-methylpropyl)-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
2-(2-methylpropyl)-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide has a molecular weight of 408.25 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 110912183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).