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

C16H22ClF4IN4 — CID 111578030

IUPAC1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc(F)cc1Cl)NC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C16H21ClF4N4.HI/c1-22-15(23-6-4-11-2-3-12(18)8-14(11)17)24-13-5-7-25(9-13)10-16(19,20)21;/h2-3,8,13H,4-7,9-10H2,1H3,(H2,22,23,24);1H
InChIKeyXYQIDPOXXHLWFM-UHFFFAOYSA-N
MW508.73 g/mol
LogP3.44
Rot. Bonds5

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

1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (PubChem CID 111578030) has the molecular formula C16H22ClF4IN4 and a molecular weight of 508.73 g/mol. Its IUPAC name is 1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
PubChem CID111578030
Molecular FormulaC16H22ClF4IN4
Molecular Weight508.73 g/mol
Exact Mass508.05
IUPAC Name1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc(F)cc1Cl)NC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C16H21ClF4N4.HI/c1-22-15(23-6-4-11-2-3-12(18)8-14(11)17)24-13-5-7-25(9-13)10-16(19,20)21;/h2-3,8,13H,4-7,9-10H2,1H3,(H2,22,23,24);1H
InChIKeyXYQIDPOXXHLWFM-UHFFFAOYSA-N
XLogP3.44
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.73
LogP ≤ 53.44
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-[2-(2,4-dimethylphenyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111914845
1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111198023
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111196874
1-[2-(2-ethoxyphenyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111914192
1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methylguanidine
CID 109387333
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111246142
2-methyl-1-(2-pyridin-3-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915192
1-[(5-bromo-2-fluorophenyl)methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111916086
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111847338
1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111827697
1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111914279
2-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915012

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (CID 111578030) is 1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is C/N=C(\NCCc1ccc(F)cc1Cl)NC1CCN(CC(F)(F)F)C1.I.
What is the InChIKey of 1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The InChIKey is XYQIDPOXXHLWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClF4N4.HI/c1-22-15(23-6-4-11-2-3-12(18)8-14(11)17)24-13-5-7-25(9-13)10-16(19,20)21;/h2-3,8,13H,4-7,9-10H2,1H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide has a molecular weight of 508.73 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is sourced from PubChem (CID 111578030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).