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

C15H22F3IN4O — CID 111050353

IUPAC1-cyclohexyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
SMILESI.N/C(=N\Cc1cccnc1OCC(F)(F)F)NC1CCCCC1
InChIInChI=1S/C15H21F3N4O.HI/c16-15(17,18)10-23-13-11(5-4-8-20-13)9-21-14(19)22-12-6-2-1-3-7-12;/h4-5,8,12H,1-3,6-7,9-10H2,(H3,19,21,22);1H
InChIKeyRUDYGNBFBGITRG-UHFFFAOYSA-N
MW458.27 g/mol
LogP3.38
Rot. Bonds5

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

1-cyclohexyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111050353) has the molecular formula C15H22F3IN4O and a molecular weight of 458.27 g/mol. Its IUPAC name is 1-cyclohexyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclohexyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
PubChem CID111050353
Molecular FormulaC15H22F3IN4O
Molecular Weight458.27 g/mol
Exact Mass458.08
IUPAC Name1-cyclohexyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
SMILESI.N/C(=N\Cc1cccnc1OCC(F)(F)F)NC1CCCCC1
InChIInChI=1S/C15H21F3N4O.HI/c16-15(17,18)10-23-13-11(5-4-8-20-13)9-21-14(19)22-12-6-2-1-3-7-12;/h4-5,8,12H,1-3,6-7,9-10H2,(H3,19,21,22);1H
InChIKeyRUDYGNBFBGITRG-UHFFFAOYSA-N
XLogP3.38
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.27
LogP ≤ 53.38
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-propan-2-yl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111050372
1-propyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111050358
1-cyclohexyl-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111050169
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111050410
1,1-diethyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111050367
ethyl 4-[[N'-[(2-ethoxy-3-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111050747
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-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111050401
1-cycloheptyl-2-[(3-methoxy-2-pyridinyl)methyl]guanidine
CID 122098192
1-ethyl-3-(1-propylpiperidin-4-yl)-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111016829
1-cyclohexyl-2-[[2-(difluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111039863
N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]cyclopropanamine
CID 62291000

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-cyclohexyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 111050353) is 1-cyclohexyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-cyclohexyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-cyclohexyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide is I.N/C(=N\Cc1cccnc1OCC(F)(F)F)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
The InChIKey is RUDYGNBFBGITRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N4O.HI/c16-15(17,18)10-23-13-11(5-4-8-20-13)9-21-14(19)22-12-6-2-1-3-7-12;/h4-5,8,12H,1-3,6-7,9-10H2,(H3,19,21,22);1H.
What are the key properties of 1-cyclohexyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
1-cyclohexyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 458.27 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111050353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).