4-methyl-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1-carboximidamide;hydroiodide

C17H21F3IN3 — CID 111465931

IUPAC4-methyl-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1-carboximidamide;hydroiodide
SMILESCC1CCN(/C(N)=N/CC#Cc2cccc(C(F)(F)F)c2)CC1.I
InChIInChI=1S/C17H20F3N3.HI/c1-13-7-10-23(11-8-13)16(21)22-9-3-5-14-4-2-6-15(12-14)17(18,19)20;/h2,4,6,12-13H,7-11H2,1H3,(H2,21,22);1H
InChIKeyQHJOZZAQOJKLLL-UHFFFAOYSA-N
MW451.27 g/mol
LogP3.72
Rot. Bonds1

About 4-methyl-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1-carboximidamide;hydroiodide

4-methyl-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1-carboximidamide;hydroiodide (PubChem CID 111465931) has the molecular formula C17H21F3IN3 and a molecular weight of 451.27 g/mol. Its IUPAC name is 4-methyl-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-methyl-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1-carboximidamide;hydroiodide
PubChem CID111465931
Molecular FormulaC17H21F3IN3
Molecular Weight451.27 g/mol
Exact Mass451.07
IUPAC Name4-methyl-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1-carboximidamide;hydroiodide
SMILESCC1CCN(/C(N)=N/CC#Cc2cccc(C(F)(F)F)c2)CC1.I
InChIInChI=1S/C17H20F3N3.HI/c1-13-7-10-23(11-8-13)16(21)22-9-3-5-14-4-2-6-15(12-14)17(18,19)20;/h2,4,6,12-13H,7-11H2,1H3,(H2,21,22);1H
InChIKeyQHJOZZAQOJKLLL-UHFFFAOYSA-N
XLogP3.72
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.27
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111800383
4-methyl-N'-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 110919533
N',4-dimethyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1-carboximidamide
CID 111980027
1-tert-butyl-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
CID 111800423
4-acetyl-N-ethyl-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperazine-1-carboximidamide;hydroiodide
CID 111547072
N'-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]morpholine-4-carboximidamide
CID 111823141
3-(ethoxymethyl)-N-ethyl-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboximidamide
CID 111997217
N-ethyl-3-(pyrrolidin-1-ylmethyl)-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboximidamide
CID 111996401
1-cyclopentyl-3-ethyl-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 111754927
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboximidamide
CID 111996003
3-(hydroxymethyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboxamide
CID 111443616
1-ethyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 111994405

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-methyl-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1-carboximidamide;hydroiodide (CID 111465931) is 4-methyl-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-methyl-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-methyl-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1-carboximidamide;hydroiodide is CC1CCN(/C(N)=N/CC#Cc2cccc(C(F)(F)F)c2)CC1.I.
What is the InChIKey of 4-methyl-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1-carboximidamide;hydroiodide?
The InChIKey is QHJOZZAQOJKLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3.HI/c1-13-7-10-23(11-8-13)16(21)22-9-3-5-14-4-2-6-15(12-14)17(18,19)20;/h2,4,6,12-13H,7-11H2,1H3,(H2,21,22);1H.
What are the key properties of 4-methyl-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1-carboximidamide;hydroiodide?
4-methyl-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1-carboximidamide;hydroiodide has a molecular weight of 451.27 g/mol, XLogP of 3.72, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111465931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).