3-methyl-N'-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide

C16H23F3IN3O — CID 111048077

IUPAC3-methyl-N'-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
SMILESCC1CCCN(/C(N)=N/Cc2cccc(OCC(F)(F)F)c2)C1.I
InChIInChI=1S/C16H22F3N3O.HI/c1-12-4-3-7-22(10-12)15(20)21-9-13-5-2-6-14(8-13)23-11-16(17,18)19;/h2,5-6,8,12H,3-4,7,9-11H2,1H3,(H2,20,21);1H
InChIKeyBNSXIIKOOOFBAP-UHFFFAOYSA-N
MW457.28 g/mol
LogP3.79
Rot. Bonds4

About 3-methyl-N'-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide

3-methyl-N'-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide (PubChem CID 111048077) has the molecular formula C16H23F3IN3O and a molecular weight of 457.28 g/mol. Its IUPAC name is 3-methyl-N'-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name3-methyl-N'-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
PubChem CID111048077
Molecular FormulaC16H23F3IN3O
Molecular Weight457.28 g/mol
Exact Mass457.08
IUPAC Name3-methyl-N'-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
SMILESCC1CCCN(/C(N)=N/Cc2cccc(OCC(F)(F)F)c2)C1.I
InChIInChI=1S/C16H22F3N3O.HI/c1-12-4-3-7-22(10-12)15(20)21-9-13-5-2-6-14(8-13)23-11-16(17,18)19;/h2,5-6,8,12H,3-4,7,9-11H2,1H3,(H2,20,21);1H
InChIKeyBNSXIIKOOOFBAP-UHFFFAOYSA-N
XLogP3.79
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.28
LogP ≤ 53.79
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'-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111048101
3-methyl-N'-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111047995
3-methyl-N'-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide
CID 111037394
N'-[(2-methoxy-4-pyridinyl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111041610
3-methyl-N'-(pyridin-3-ylmethyl)piperidine-1-carboximidamide
CID 111023364
N'-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methylpiperidine-1-carboximidamide
CID 111082489
N-[3-[[[amino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111076661
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111048087
4-methyl-N'-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 110919533
N'-[(3-chloro-4-fluorophenyl)methyl]-3-methylpiperidine-1-carboximidamide
CID 111045706
N'-[2-(3-chlorophenoxy)ethyl]-3-methylpiperidine-1-carboximidamide
CID 111071453
N'-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111816739

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N'-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of 3-methyl-N'-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide (CID 111048077) is 3-methyl-N'-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 3-methyl-N'-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 3-methyl-N'-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide is CC1CCCN(/C(N)=N/Cc2cccc(OCC(F)(F)F)c2)C1.I.
What is the InChIKey of 3-methyl-N'-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide?
The InChIKey is BNSXIIKOOOFBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O.HI/c1-12-4-3-7-22(10-12)15(20)21-9-13-5-2-6-14(8-13)23-11-16(17,18)19;/h2,5-6,8,12H,3-4,7,9-11H2,1H3,(H2,20,21);1H.
What are the key properties of 3-methyl-N'-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide?
3-methyl-N'-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide has a molecular weight of 457.28 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N'-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111048077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).