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

C18H22F3IN4O — CID 111050401

IUPAC1-(3-propan-2-ylphenyl)-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
SMILESCC(C)c1cccc(N/C(N)=N/Cc2cccnc2OCC(F)(F)F)c1.I
InChIInChI=1S/C18H21F3N4O.HI/c1-12(2)13-5-3-7-15(9-13)25-17(22)24-10-14-6-4-8-23-16(14)26-11-18(19,20)21;/h3-9,12H,10-11H2,1-2H3,(H3,22,24,25);1H
InChIKeyPFSHGEACKWAGLL-UHFFFAOYSA-N
MW494.30 g/mol
LogP4.69
Rot. Bonds6

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

1-(3-propan-2-ylphenyl)-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111050401) has the molecular formula C18H22F3IN4O and a molecular weight of 494.30 g/mol. Its IUPAC name is 1-(3-propan-2-ylphenyl)-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-propan-2-ylphenyl)-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
PubChem CID111050401
Molecular FormulaC18H22F3IN4O
Molecular Weight494.30 g/mol
Exact Mass494.08
IUPAC Name1-(3-propan-2-ylphenyl)-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
SMILESCC(C)c1cccc(N/C(N)=N/Cc2cccnc2OCC(F)(F)F)c1.I
InChIInChI=1S/C18H21F3N4O.HI/c1-12(2)13-5-3-7-15(9-13)25-17(22)24-10-14-6-4-8-23-16(14)26-11-18(19,20)21;/h3-9,12H,10-11H2,1-2H3,(H3,22,24,25);1H
InChIKeyPFSHGEACKWAGLL-UHFFFAOYSA-N
XLogP4.69
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.30
LogP ≤ 54.69
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-(3-propan-2-ylphenyl)-2-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111089630
1-propan-2-yl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111050372
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111050422
1-(3-propan-2-ylphenyl)-2-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]guanidine
CID 122099159
1-propyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111050358
2-[(2-ethoxy-3-pyridinyl)methyl]-1-(3-ethylphenyl)guanidine
CID 111050738
1-(3-propan-2-ylphenyl)-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
CID 111073182
1-(3-propan-2-ylphenyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111038147
2-[(2-methoxy-3-pyridinyl)methyl]-1-(3-methylphenyl)guanidine
CID 111050604
1-cyclohexyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111050353
2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111084027
2-[(2-butoxy-3-pyridinyl)methyl]-1-(3-ethylphenyl)guanidine
CID 111083455

Frequently Asked Questions

What is the IUPAC name of 1-(3-propan-2-ylphenyl)-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-propan-2-ylphenyl)-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 111050401) is 1-(3-propan-2-ylphenyl)-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-propan-2-ylphenyl)-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-propan-2-ylphenyl)-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide is CC(C)c1cccc(N/C(N)=N/Cc2cccnc2OCC(F)(F)F)c1.I.
What is the InChIKey of 1-(3-propan-2-ylphenyl)-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
The InChIKey is PFSHGEACKWAGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O.HI/c1-12(2)13-5-3-7-15(9-13)25-17(22)24-10-14-6-4-8-23-16(14)26-11-18(19,20)21;/h3-9,12H,10-11H2,1-2H3,(H3,22,24,25);1H.
What are the key properties of 1-(3-propan-2-ylphenyl)-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
1-(3-propan-2-ylphenyl)-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 494.30 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-propan-2-ylphenyl)-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111050401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).