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

C15H22F3IN4O — CID 111050169

IUPAC1-cyclohexyl-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
SMILESI.N/C(=N\Cc1ccnc(OCC(F)(F)F)c1)NC1CCCCC1
InChIInChI=1S/C15H21F3N4O.HI/c16-15(17,18)10-23-13-8-11(6-7-20-13)9-21-14(19)22-12-4-2-1-3-5-12;/h6-8,12H,1-5,9-10H2,(H3,19,21,22);1H
InChIKeyQWEKETOWENRQPY-UHFFFAOYSA-N
MW458.27 g/mol
LogP3.38
Rot. Bonds5

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

1-cyclohexyl-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111050169) 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)-4-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclohexyl-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
PubChem CID111050169
Molecular FormulaC15H22F3IN4O
Molecular Weight458.27 g/mol
Exact Mass458.08
IUPAC Name1-cyclohexyl-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
SMILESI.N/C(=N\Cc1ccnc(OCC(F)(F)F)c1)NC1CCCCC1
InChIInChI=1S/C15H21F3N4O.HI/c16-15(17,18)10-23-13-8-11(6-7-20-13)9-21-14(19)22-12-4-2-1-3-5-12;/h6-8,12H,1-5,9-10H2,(H3,19,21,22);1H
InChIKeyQWEKETOWENRQPY-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

2-[(2-cyclohexyloxy-4-pyridinyl)methyl]-1-cyclopentylguanidine
CID 119121177
1-propan-2-yl-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111050187
1-cyclopentyl-2-[[2-(2-fluorophenoxy)-4-pyridinyl]methyl]guanidine
CID 120603148
1-cyclohexyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111050353
1-cyclohexyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111041376
1-(3,4-dimethylphenyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
CID 111050182
1-cyclopropyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 110916048
1-(2,5-dimethoxyphenyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111050209
1-cyclohexyl-2-[(3,4-difluorophenyl)methyl]guanidine
CID 62369891
1-tert-butyl-2-[(2-cyclopentyloxy-4-pyridinyl)methyl]guanidine
CID 111049934
1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
CID 111316712
1-cyclohexyl-2-(2,3-dihydro-1H-inden-5-ylmethyl)guanidine;hydroiodide
CID 111071207

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-cyclohexyl-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide (CID 111050169) is 1-cyclohexyl-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-cyclohexyl-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-cyclohexyl-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide is I.N/C(=N\Cc1ccnc(OCC(F)(F)F)c1)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide?
The InChIKey is QWEKETOWENRQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N4O.HI/c16-15(17,18)10-23-13-8-11(6-7-20-13)9-21-14(19)22-12-4-2-1-3-5-12;/h6-8,12H,1-5,9-10H2,(H3,19,21,22);1H.
What are the key properties of 1-cyclohexyl-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide?
1-cyclohexyl-2-[[2-(2,2,2-trifluoroethoxy)-4-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)-4-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111050169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).