N',3,3-trimethyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide

C18H27F3IN3O — CID 111739955

IUPACN',3,3-trimethyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1ccc(COCC(F)(F)F)cc1)N1CCC(C)(C)C1.I
InChIInChI=1S/C18H26F3N3O.HI/c1-17(2)8-9-24(12-17)16(22-3)23-10-14-4-6-15(7-5-14)11-25-13-18(19,20)21;/h4-7H,8-13H2,1-3H3,(H,22,23);1H
InChIKeyZIISABANZBRCMO-UHFFFAOYSA-N
MW485.33 g/mol
LogP4.19
Rot. Bonds5

About N',3,3-trimethyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide

N',3,3-trimethyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111739955) has the molecular formula C18H27F3IN3O and a molecular weight of 485.33 g/mol. Its IUPAC name is N',3,3-trimethyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN',3,3-trimethyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111739955
Molecular FormulaC18H27F3IN3O
Molecular Weight485.33 g/mol
Exact Mass485.12
IUPAC NameN',3,3-trimethyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1ccc(COCC(F)(F)F)cc1)N1CCC(C)(C)C1.I
InChIInChI=1S/C18H26F3N3O.HI/c1-17(2)8-9-24(12-17)16(22-3)23-10-14-4-6-15(7-5-14)11-25-13-18(19,20)21;/h4-7H,8-13H2,1-3H3,(H,22,23);1H
InChIKeyZIISABANZBRCMO-UHFFFAOYSA-N
XLogP4.19
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.33
LogP ≤ 54.19
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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Related Compounds

N',3,3-trimethyl-N-[(4-methylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111738769
N',3,3-trimethyl-N-[(4-methylphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111738770
4-[[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111739633
N-benzyl-N',3,3-trimethylpyrrolidine-1-carboximidamide
CID 111738646
4-(furan-2-carbonyl)-N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111167314
ethyl 1-[N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156104
N',3,3-trimethyl-N-[(4-methylsulfanylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111738483
N-[(4-cyanophenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111740325
N',3,3-trimethyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111738399
N'-methyl-3-(phenylmethoxymethyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111526758
N-[[4-(2-methoxyethylamino)phenyl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide
CID 111739740
N',3,3-trimethyl-N-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111738773

Frequently Asked Questions

What is the IUPAC name of N',3,3-trimethyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N',3,3-trimethyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111739955) is N',3,3-trimethyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N',3,3-trimethyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N',3,3-trimethyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCc1ccc(COCC(F)(F)F)cc1)N1CCC(C)(C)C1.I.
What is the InChIKey of N',3,3-trimethyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is ZIISABANZBRCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N3O.HI/c1-17(2)8-9-24(12-17)16(22-3)23-10-14-4-6-15(7-5-14)11-25-13-18(19,20)21;/h4-7H,8-13H2,1-3H3,(H,22,23);1H.
What are the key properties of N',3,3-trimethyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
N',3,3-trimethyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 485.33 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N',3,3-trimethyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111739955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).