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

C14H26F3IN4 — CID 110912489

IUPAC1-cyclohexyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
SMILESI.N/C(=N\CC1CCN(CC(F)(F)F)C1)NC1CCCCC1
InChIInChI=1S/C14H25F3N4.HI/c15-14(16,17)10-21-7-6-11(9-21)8-19-13(18)20-12-4-2-1-3-5-12;/h11-12H,1-10H2,(H3,18,19,20);1H
InChIKeyOBRUSEPXSMKCTI-UHFFFAOYSA-N
MW434.29 g/mol
LogP2.73
Rot. Bonds4

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

1-cyclohexyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide (PubChem CID 110912489) has the molecular formula C14H26F3IN4 and a molecular weight of 434.29 g/mol. Its IUPAC name is 1-cyclohexyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclohexyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
PubChem CID110912489
Molecular FormulaC14H26F3IN4
Molecular Weight434.29 g/mol
Exact Mass434.12
IUPAC Name1-cyclohexyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
SMILESI.N/C(=N\CC1CCN(CC(F)(F)F)C1)NC1CCCCC1
InChIInChI=1S/C14H25F3N4.HI/c15-14(16,17)10-21-7-6-11(9-21)8-19-13(18)20-12-4-2-1-3-5-12;/h11-12H,1-10H2,(H3,18,19,20);1H
InChIKeyOBRUSEPXSMKCTI-UHFFFAOYSA-N
XLogP2.73
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.29
LogP ≤ 52.73
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

2-(cyclobutylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111085544
1-propyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 110912181
1-butan-2-yl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 51132120
1-(3-methylbutyl)-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111065403
1-cyclohexyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111560078
1-(3,5-dimethylphenyl)-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111065411
1-cyclobutyl-2-(cycloheptylmethyl)guanidine
CID 122097653
2-(2-methylpropyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111085498
2-(3-methylbutyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111085484
tert-butyl 3-[[[amino-(cycloheptylamino)methylidene]amino]methyl]pyrrolidine-1-carboxylate
CID 110032342
1-ethyl-3-(4-methylcyclohexyl)-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111255562
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 1-cyclohexyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-cyclohexyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide (CID 110912489) is 1-cyclohexyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-cyclohexyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-cyclohexyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide is I.N/C(=N\CC1CCN(CC(F)(F)F)C1)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
The InChIKey is OBRUSEPXSMKCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F3N4.HI/c15-14(16,17)10-21-7-6-11(9-21)8-19-13(18)20-12-4-2-1-3-5-12;/h11-12H,1-10H2,(H3,18,19,20);1H.
What are the key properties of 1-cyclohexyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
1-cyclohexyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide has a molecular weight of 434.29 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 110912489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).