4-methyl-N'-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperidine-1-carboximidamide;hydroiodide

C16H30F3IN4 — CID 111752904

IUPAC4-methyl-N'-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperidine-1-carboximidamide;hydroiodide
SMILESCC1CCN(/C(N)=N/CCC2CCN(CC(F)(F)F)CC2)CC1.I
InChIInChI=1S/C16H29F3N4.HI/c1-13-3-10-23(11-4-13)15(20)21-7-2-14-5-8-22(9-6-14)12-16(17,18)19;/h13-14H,2-12H2,1H3,(H2,20,21);1H
InChIKeyQVSNHNFQPSVRNO-UHFFFAOYSA-N
MW462.34 g/mol
LogP3.32
Rot. Bonds4

About 4-methyl-N'-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperidine-1-carboximidamide;hydroiodide

4-methyl-N'-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperidine-1-carboximidamide;hydroiodide (PubChem CID 111752904) has the molecular formula C16H30F3IN4 and a molecular weight of 462.34 g/mol. Its IUPAC name is 4-methyl-N'-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-methyl-N'-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperidine-1-carboximidamide;hydroiodide
PubChem CID111752904
Molecular FormulaC16H30F3IN4
Molecular Weight462.34 g/mol
Exact Mass462.15
IUPAC Name4-methyl-N'-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperidine-1-carboximidamide;hydroiodide
SMILESCC1CCN(/C(N)=N/CCC2CCN(CC(F)(F)F)CC2)CC1.I
InChIInChI=1S/C16H29F3N4.HI/c1-13-3-10-23(11-4-13)15(20)21-7-2-14-5-8-22(9-6-14)12-16(17,18)19;/h13-14H,2-12H2,1H3,(H2,20,21);1H
InChIKeyQVSNHNFQPSVRNO-UHFFFAOYSA-N
XLogP3.32
TPSA44.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.34
LogP ≤ 53.32
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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N'-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-methyl-N'-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperidine-1-carboximidamide;hydroiodide (CID 111752904) is 4-methyl-N'-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-methyl-N'-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-methyl-N'-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperidine-1-carboximidamide;hydroiodide is CC1CCN(/C(N)=N/CCC2CCN(CC(F)(F)F)CC2)CC1.I.
What is the InChIKey of 4-methyl-N'-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperidine-1-carboximidamide;hydroiodide?
The InChIKey is QVSNHNFQPSVRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3N4.HI/c1-13-3-10-23(11-4-13)15(20)21-7-2-14-5-8-22(9-6-14)12-16(17,18)19;/h13-14H,2-12H2,1H3,(H2,20,21);1H.
What are the key properties of 4-methyl-N'-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperidine-1-carboximidamide;hydroiodide?
4-methyl-N'-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperidine-1-carboximidamide;hydroiodide has a molecular weight of 462.34 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N'-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111752904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).