1-cyclopropyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide

C13H24F3IN4 — CID 111752898

IUPAC1-cyclopropyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
SMILESI.N/C(=N\CCC1CCN(CC(F)(F)F)CC1)NC1CC1
InChIInChI=1S/C13H23F3N4.HI/c14-13(15,16)9-20-7-4-10(5-8-20)3-6-18-12(17)19-11-1-2-11;/h10-11H,1-9H2,(H3,17,18,19);1H
InChIKeyCPXYCTDJOPLIHB-UHFFFAOYSA-N
MW420.26 g/mol
LogP2.34
Rot. Bonds5

About 1-cyclopropyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide

1-cyclopropyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide (PubChem CID 111752898) has the molecular formula C13H24F3IN4 and a molecular weight of 420.26 g/mol. Its IUPAC name is 1-cyclopropyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclopropyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
PubChem CID111752898
Molecular FormulaC13H24F3IN4
Molecular Weight420.26 g/mol
Exact Mass420.10
IUPAC Name1-cyclopropyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
SMILESI.N/C(=N\CCC1CCN(CC(F)(F)F)CC1)NC1CC1
InChIInChI=1S/C13H23F3N4.HI/c14-13(15,16)9-20-7-4-10(5-8-20)3-6-18-12(17)19-11-1-2-11;/h10-11H,1-9H2,(H3,17,18,19);1H
InChIKeyCPXYCTDJOPLIHB-UHFFFAOYSA-N
XLogP2.34
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.26
LogP ≤ 52.34
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-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-cyclopropyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide (CID 111752898) is 1-cyclopropyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-cyclopropyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-cyclopropyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide is I.N/C(=N\CCC1CCN(CC(F)(F)F)CC1)NC1CC1.
What is the InChIKey of 1-cyclopropyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide?
The InChIKey is CPXYCTDJOPLIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N4.HI/c14-13(15,16)9-20-7-4-10(5-8-20)3-6-18-12(17)19-11-1-2-11;/h10-11H,1-9H2,(H3,17,18,19);1H.
What are the key properties of 1-cyclopropyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide?
1-cyclopropyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide has a molecular weight of 420.26 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111752898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).