1-propan-2-yl-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide

C12H18F3IN4O — CID 111050187

IUPAC1-propan-2-yl-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
SMILESCC(C)N/C(N)=N/Cc1ccnc(OCC(F)(F)F)c1.I
InChIInChI=1S/C12H17F3N4O.HI/c1-8(2)19-11(16)18-6-9-3-4-17-10(5-9)20-7-12(13,14)15;/h3-5,8H,6-7H2,1-2H3,(H3,16,18,19);1H
InChIKeyXNIBBWDZIWRCSY-UHFFFAOYSA-N
MW418.20 g/mol
LogP2.45
Rot. Bonds5

About 1-propan-2-yl-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide

1-propan-2-yl-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111050187) has the molecular formula C12H18F3IN4O and a molecular weight of 418.20 g/mol. Its IUPAC name is 1-propan-2-yl-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-propan-2-yl-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
PubChem CID111050187
Molecular FormulaC12H18F3IN4O
Molecular Weight418.20 g/mol
Exact Mass418.05
IUPAC Name1-propan-2-yl-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
SMILESCC(C)N/C(N)=N/Cc1ccnc(OCC(F)(F)F)c1.I
InChIInChI=1S/C12H17F3N4O.HI/c1-8(2)19-11(16)18-6-9-3-4-17-10(5-9)20-7-12(13,14)15;/h3-5,8H,6-7H2,1-2H3,(H3,16,18,19);1H
InChIKeyXNIBBWDZIWRCSY-UHFFFAOYSA-N
XLogP2.45
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.20
LogP ≤ 52.45
H-Bond Donors ≤ 52
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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Related Compounds

1-cyclohexyl-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111050169
1-(3,4-dimethylphenyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
CID 111050182
1-(2,5-dimethoxyphenyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111050209
1-propan-2-yl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111050372
N-ethyl-N'-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109379179
1-tert-butyl-2-[[2-(difluoromethoxy)-4-pyridinyl]methyl]guanidine
CID 120913636
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-propan-2-ylguanidine
CID 111055867
1-(3-morpholin-4-ylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
CID 111050198
2-[(2-methoxy-4-pyridinyl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111041582
1-(1-methoxypropan-2-yl)-2-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111050513
1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
CID 111683576
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
CID 111715821

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-propan-2-yl-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide (CID 111050187) is 1-propan-2-yl-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-propan-2-yl-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-propan-2-yl-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide is CC(C)N/C(N)=N/Cc1ccnc(OCC(F)(F)F)c1.I.
What is the InChIKey of 1-propan-2-yl-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide?
The InChIKey is XNIBBWDZIWRCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4O.HI/c1-8(2)19-11(16)18-6-9-3-4-17-10(5-9)20-7-12(13,14)15;/h3-5,8H,6-7H2,1-2H3,(H3,16,18,19);1H.
What are the key properties of 1-propan-2-yl-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide?
1-propan-2-yl-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 418.20 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111050187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).