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

C14H26F3IN4 — CID 75533370

IUPAC1-cyclopropyl-3-propyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
SMILESCCCN/C(=N\CC1CCN(CC(F)(F)F)C1)NC1CC1.I
InChIInChI=1S/C14H25F3N4.HI/c1-2-6-18-13(20-12-3-4-12)19-8-11-5-7-21(9-11)10-14(15,16)17;/h11-12H,2-10H2,1H3,(H2,18,19,20);1H
InChIKeyUZGYEYGFHVJFHO-UHFFFAOYSA-N
MW434.29 g/mol
LogP2.60
Rot. Bonds6

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

1-cyclopropyl-3-propyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide (PubChem CID 75533370) has the molecular formula C14H26F3IN4 and a molecular weight of 434.29 g/mol. Its IUPAC name is 1-cyclopropyl-3-propyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclopropyl-3-propyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
PubChem CID75533370
Molecular FormulaC14H26F3IN4
Molecular Weight434.29 g/mol
Exact Mass434.12
IUPAC Name1-cyclopropyl-3-propyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
SMILESCCCN/C(=N\CC1CCN(CC(F)(F)F)C1)NC1CC1.I
InChIInChI=1S/C14H25F3N4.HI/c1-2-6-18-13(20-12-3-4-12)19-8-11-5-7-21(9-11)10-14(15,16)17;/h11-12H,2-10H2,1H3,(H2,18,19,20);1H
InChIKeyUZGYEYGFHVJFHO-UHFFFAOYSA-N
XLogP2.60
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.29
LogP ≤ 52.60
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-cyclopropyl-3-propyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-cyclopropyl-3-propyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide (CID 75533370) is 1-cyclopropyl-3-propyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-cyclopropyl-3-propyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-cyclopropyl-3-propyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide is CCCN/C(=N\CC1CCN(CC(F)(F)F)C1)NC1CC1.I.
What is the InChIKey of 1-cyclopropyl-3-propyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
The InChIKey is UZGYEYGFHVJFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F3N4.HI/c1-2-6-18-13(20-12-3-4-12)19-8-11-5-7-21(9-11)10-14(15,16)17;/h11-12H,2-10H2,1H3,(H2,18,19,20);1H.
What are the key properties of 1-cyclopropyl-3-propyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
1-cyclopropyl-3-propyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide has a molecular weight of 434.29 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-propyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 75533370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).