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

C11H22F3IN4 — CID 111085498

IUPAC2-(2-methylpropyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
SMILESCC(C)C/N=C(\N)NC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C11H21F3N4.HI/c1-8(2)5-16-10(15)17-9-3-4-18(6-9)7-11(12,13)14;/h8-9H,3-7H2,1-2H3,(H3,15,16,17);1H
InChIKeySBWGCMLSBHOTPM-UHFFFAOYSA-N
MW394.22 g/mol
LogP1.80
Rot. Bonds4

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

2-(2-methylpropyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (PubChem CID 111085498) has the molecular formula C11H22F3IN4 and a molecular weight of 394.22 g/mol. Its IUPAC name is 2-(2-methylpropyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2-methylpropyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
PubChem CID111085498
Molecular FormulaC11H22F3IN4
Molecular Weight394.22 g/mol
Exact Mass394.08
IUPAC Name2-(2-methylpropyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
SMILESCC(C)C/N=C(\N)NC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C11H21F3N4.HI/c1-8(2)5-16-10(15)17-9-3-4-18(6-9)7-11(12,13)14;/h8-9H,3-7H2,1-2H3,(H3,15,16,17);1H
InChIKeySBWGCMLSBHOTPM-UHFFFAOYSA-N
XLogP1.80
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.22
LogP ≤ 51.80
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'}

Analyze 2-(2-methylpropyl)-1-[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

Related Compounds

2-(3-methylbutyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111085484
2-(cyclobutylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111085544
2-(2-methylpropyl)-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 110912183
2-methyl-N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]propanamide
CID 166529361
2-ethyl-1-(5-methylhexan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111204010
1-cyclohexyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 110912489
N'-ethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376420
ethyl 4-[[N'-(2-methylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110912111
2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111318150
1-(3-methylbutyl)-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111065403
N,N-dimethyl-2-[[(2-methylpropylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide;hydroiodide
CID 111777826
1-cyclohexyl-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 110957529

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The IUPAC name of 2-(2-methylpropyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (CID 111085498) is 2-(2-methylpropyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.
What is the SMILES notation for 2-(2-methylpropyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The canonical SMILES for 2-(2-methylpropyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is CC(C)C/N=C(\N)NC1CCN(CC(F)(F)F)C1.I.
What is the InChIKey of 2-(2-methylpropyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The InChIKey is SBWGCMLSBHOTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N4.HI/c1-8(2)5-16-10(15)17-9-3-4-18(6-9)7-11(12,13)14;/h8-9H,3-7H2,1-2H3,(H3,15,16,17);1H.
What are the key properties of 2-(2-methylpropyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
2-(2-methylpropyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide has a molecular weight of 394.22 g/mol, XLogP of 1.80, 4 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]guanidine;hydroiodide is sourced from PubChem (CID 111085498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).