1,1-diethyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide

C13H20F3IN4O — CID 111050367

IUPAC1,1-diethyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/Cc1cccnc1OCC(F)(F)F.I
InChIInChI=1S/C13H19F3N4O.HI/c1-3-20(4-2)12(17)19-8-10-6-5-7-18-11(10)21-9-13(14,15)16;/h5-7H,3-4,8-9H2,1-2H3,(H2,17,19);1H
InChIKeyACJCRRMPOFUNTN-UHFFFAOYSA-N
MW432.23 g/mol
LogP2.80
Rot. Bonds6

About 1,1-diethyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide

1,1-diethyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111050367) has the molecular formula C13H20F3IN4O and a molecular weight of 432.23 g/mol. Its IUPAC name is 1,1-diethyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,1-diethyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
PubChem CID111050367
Molecular FormulaC13H20F3IN4O
Molecular Weight432.23 g/mol
Exact Mass432.06
IUPAC Name1,1-diethyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/Cc1cccnc1OCC(F)(F)F.I
InChIInChI=1S/C13H19F3N4O.HI/c1-3-20(4-2)12(17)19-8-10-6-5-7-18-11(10)21-9-13(14,15)16;/h5-7H,3-4,8-9H2,1-2H3,(H2,17,19);1H
InChIKeyACJCRRMPOFUNTN-UHFFFAOYSA-N
XLogP2.80
TPSA63.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.23
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1,1-diethyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1,1-diethyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 111050367) is 1,1-diethyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1,1-diethyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1,1-diethyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide is CCN(CC)/C(N)=N/Cc1cccnc1OCC(F)(F)F.I.
What is the InChIKey of 1,1-diethyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
The InChIKey is ACJCRRMPOFUNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4O.HI/c1-3-20(4-2)12(17)19-8-10-6-5-7-18-11(10)21-9-13(14,15)16;/h5-7H,3-4,8-9H2,1-2H3,(H2,17,19);1H.
What are the key properties of 1,1-diethyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
1,1-diethyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 432.23 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111050367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).