N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide

C15H21F3IN3O — CID 111077066

IUPACN'-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\Cc1ccccc1OCC(F)(F)F)N1CCCCC1
InChIInChI=1S/C15H20F3N3O.HI/c16-15(17,18)11-22-13-7-3-2-6-12(13)10-20-14(19)21-8-4-1-5-9-21;/h2-3,6-7H,1,4-5,8-11H2,(H2,19,20);1H
InChIKeyHEXWLBJHNMHXEG-UHFFFAOYSA-N
MW443.25 g/mol
LogP3.55
Rot. Bonds4

About N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide

N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide (PubChem CID 111077066) has the molecular formula C15H21F3IN3O and a molecular weight of 443.25 g/mol. Its IUPAC name is N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
PubChem CID111077066
Molecular FormulaC15H21F3IN3O
Molecular Weight443.25 g/mol
Exact Mass443.07
IUPAC NameN'-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\Cc1ccccc1OCC(F)(F)F)N1CCCCC1
InChIInChI=1S/C15H20F3N3O.HI/c16-15(17,18)11-22-13-7-3-2-6-12(13)10-20-14(19)21-8-4-1-5-9-21;/h2-3,6-7H,1,4-5,8-11H2,(H2,19,20);1H
InChIKeyHEXWLBJHNMHXEG-UHFFFAOYSA-N
XLogP3.55
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.25
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

N'-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111821179
N'-[(2-prop-2-enoxyphenyl)methyl]piperidine-1-carboximidamide
CID 111810182
N'-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111084050
N'-[(2-cyclobutyloxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111816443
N'-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111048101
N'-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111084138
N'-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]piperidine-1-carboximidamide
CID 111084139
N'-[[2-(hydroxymethyl)phenyl]methyl]piperidine-1-carboximidamide
CID 111077355
N'-[[2-(methoxymethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111053986
N'-[(2-phenylmethoxyphenyl)methyl]morpholine-4-carboximidamide;hydroiodide
CID 111073092
1-(2-methylprop-2-enyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111077060
N'-[(2-ethoxyphenyl)methyl]-3-methylpiperidine-1-carboximidamide
CID 111044308

Frequently Asked Questions

What is the IUPAC name of N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide (CID 111077066) is N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide is I.N/C(=N\Cc1ccccc1OCC(F)(F)F)N1CCCCC1.
What is the InChIKey of N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide?
The InChIKey is HEXWLBJHNMHXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O.HI/c16-15(17,18)11-22-13-7-3-2-6-12(13)10-20-14(19)21-8-4-1-5-9-21;/h2-3,6-7H,1,4-5,8-11H2,(H2,19,20);1H.
What are the key properties of N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide?
N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide has a molecular weight of 443.25 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111077066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).