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

C16H24F3IN4 — CID 110954003

IUPAC1-benzyl-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1)NCC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C16H23F3N4.HI/c1-20-15(21-9-13-5-3-2-4-6-13)22-10-14-7-8-23(11-14)12-16(17,18)19;/h2-6,14H,7-12H2,1H3,(H2,20,21,22);1H
InChIKeyCWKUGYCSCFXHBV-UHFFFAOYSA-N
MW456.29 g/mol
LogP2.85
Rot. Bonds5

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

1-benzyl-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide (PubChem CID 110954003) has the molecular formula C16H24F3IN4 and a molecular weight of 456.29 g/mol. Its IUPAC name is 1-benzyl-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-benzyl-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
PubChem CID110954003
Molecular FormulaC16H24F3IN4
Molecular Weight456.29 g/mol
Exact Mass456.10
IUPAC Name1-benzyl-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1)NCC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C16H23F3N4.HI/c1-20-15(21-9-13-5-3-2-4-6-13)22-10-14-7-8-23(11-14)12-16(17,18)19;/h2-6,14H,7-12H2,1H3,(H2,20,21,22);1H
InChIKeyCWKUGYCSCFXHBV-UHFFFAOYSA-N
XLogP2.85
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.29
LogP ≤ 52.85
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-fluorophenyl)methyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111877926
1-benzyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine
CID 110954008
1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111583743
1-[(2-chlorophenyl)methyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111174713
2-methyl-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848068
N,N-dimethyl-4-[[[N'-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111875265
1-(cyclopropylmethyl)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111870501
1-(2-ethyl-2-phenylbutyl)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111694590
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111899334
2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111893986
2-methyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111326136
2-methyl-1-prop-2-ynyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 119149137

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-benzyl-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide (CID 110954003) is 1-benzyl-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-benzyl-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-benzyl-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccccc1)NCC1CCN(CC(F)(F)F)C1.I.
What is the InChIKey of 1-benzyl-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
The InChIKey is CWKUGYCSCFXHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N4.HI/c1-20-15(21-9-13-5-3-2-4-6-13)22-10-14-7-8-23(11-14)12-16(17,18)19;/h2-6,14H,7-12H2,1H3,(H2,20,21,22);1H.
What are the key properties of 1-benzyl-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
1-benzyl-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide has a molecular weight of 456.29 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 110954003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).