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

C12H24F3IN4 — CID 51132119

IUPAC1-butan-2-yl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
SMILESCCC(C)N/C(N)=N/CC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C12H23F3N4.HI/c1-3-9(2)18-11(16)17-6-10-4-5-19(7-10)8-12(13,14)15;/h9-10H,3-8H2,1-2H3,(H3,16,17,18);1H
InChIKeySOADQWBMJZDLHQ-UHFFFAOYSA-N
MW408.25 g/mol
LogP2.19
Rot. Bonds5

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

1-butan-2-yl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide (PubChem CID 51132119) has the molecular formula C12H24F3IN4 and a molecular weight of 408.25 g/mol. Its IUPAC name is 1-butan-2-yl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butan-2-yl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
PubChem CID51132119
Molecular FormulaC12H24F3IN4
Molecular Weight408.25 g/mol
Exact Mass408.10
IUPAC Name1-butan-2-yl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
SMILESCCC(C)N/C(N)=N/CC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C12H23F3N4.HI/c1-3-9(2)18-11(16)17-6-10-4-5-19(7-10)8-12(13,14)15;/h9-10H,3-8H2,1-2H3,(H3,16,17,18);1H
InChIKeySOADQWBMJZDLHQ-UHFFFAOYSA-N
XLogP2.19
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.25
LogP ≤ 52.19
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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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-butan-2-yl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide (CID 51132119) is 1-butan-2-yl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butan-2-yl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-butan-2-yl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide is CCC(C)N/C(N)=N/CC1CCN(CC(F)(F)F)C1.I.
What is the InChIKey of 1-butan-2-yl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
The InChIKey is SOADQWBMJZDLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N4.HI/c1-3-9(2)18-11(16)17-6-10-4-5-19(7-10)8-12(13,14)15;/h9-10H,3-8H2,1-2H3,(H3,16,17,18);1H.
What are the key properties of 1-butan-2-yl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
1-butan-2-yl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide has a molecular weight of 408.25 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 51132119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).