1-(4,4-dimethylpentyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide

C15H30F3IN4 — CID 111638033

IUPAC1-(4,4-dimethylpentyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
SMILESC/N=C(\NCCCC(C)(C)C)NC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C15H29F3N4.HI/c1-14(2,3)7-5-8-20-13(19-4)21-12-6-9-22(10-12)11-15(16,17)18;/h12H,5-11H2,1-4H3,(H2,19,20,21);1H
InChIKeySFVIUWNNTHEIKH-UHFFFAOYSA-N
MW450.33 g/mol
LogP3.23
Rot. Bonds5

About 1-(4,4-dimethylpentyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide

1-(4,4-dimethylpentyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (PubChem CID 111638033) has the molecular formula C15H30F3IN4 and a molecular weight of 450.33 g/mol. Its IUPAC name is 1-(4,4-dimethylpentyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4,4-dimethylpentyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
PubChem CID111638033
Molecular FormulaC15H30F3IN4
Molecular Weight450.33 g/mol
Exact Mass450.15
IUPAC Name1-(4,4-dimethylpentyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
SMILESC/N=C(\NCCCC(C)(C)C)NC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C15H29F3N4.HI/c1-14(2,3)7-5-8-20-13(19-4)21-12-6-9-22(10-12)11-15(16,17)18;/h12H,5-11H2,1-4H3,(H2,19,20,21);1H
InChIKeySFVIUWNNTHEIKH-UHFFFAOYSA-N
XLogP3.23
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.33
LogP ≤ 53.23
H-Bond Donors ≤ 52
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'}

Analyze 1-(4,4-dimethylpentyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethylpentyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The IUPAC name of 1-(4,4-dimethylpentyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (CID 111638033) is 1-(4,4-dimethylpentyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.
What is the SMILES notation for 1-(4,4-dimethylpentyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The canonical SMILES for 1-(4,4-dimethylpentyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is C/N=C(\NCCCC(C)(C)C)NC1CCN(CC(F)(F)F)C1.I.
What is the InChIKey of 1-(4,4-dimethylpentyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The InChIKey is SFVIUWNNTHEIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29F3N4.HI/c1-14(2,3)7-5-8-20-13(19-4)21-12-6-9-22(10-12)11-15(16,17)18;/h12H,5-11H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-(4,4-dimethylpentyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
1-(4,4-dimethylpentyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide has a molecular weight of 450.33 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethylpentyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is sourced from PubChem (CID 111638033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).