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

C15H21F3IN3O — CID 111048101

IUPACN'-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\Cc1cccc(OCC(F)(F)F)c1)N1CCCCC1
InChIInChI=1S/C15H20F3N3O.HI/c16-15(17,18)11-22-13-6-4-5-12(9-13)10-20-14(19)21-7-2-1-3-8-21;/h4-6,9H,1-3,7-8,10-11H2,(H2,19,20);1H
InChIKeyUJQXCPLBKQEFDJ-UHFFFAOYSA-N
MW443.25 g/mol
LogP3.55
Rot. Bonds4

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

N'-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide (PubChem CID 111048101) has the molecular formula C15H21F3IN3O and a molecular weight of 443.25 g/mol. Its IUPAC name is N'-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
PubChem CID111048101
Molecular FormulaC15H21F3IN3O
Molecular Weight443.25 g/mol
Exact Mass443.07
IUPAC NameN'-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\Cc1cccc(OCC(F)(F)F)c1)N1CCCCC1
InChIInChI=1S/C15H20F3N3O.HI/c16-15(17,18)11-22-13-6-4-5-12(9-13)10-20-14(19)21-7-2-1-3-8-21;/h4-6,9H,1-3,7-8,10-11H2,(H2,19,20);1H
InChIKeyUJQXCPLBKQEFDJ-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

3-methyl-N'-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111048077
N'-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111026746
N'-[(3-butoxyphenyl)methyl]piperidine-1-carboximidamide
CID 111049546
N'-[[3-(difluoromethoxy)phenyl]methyl]piperidine-1-carboximidamide
CID 111093347
2-[3-[[[amino(piperidin-1-yl)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111047854
N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111077066
N'-[(3-phenylmethoxyphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111047747
N'-[N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]piperidine-1-carboximidamide
CID 71513003
N'-[(3-phenylmethoxyphenyl)methyl]morpholine-4-carboximidamide
CID 111047716
1-propyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 75534634
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111048087
N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111052786

Frequently Asked Questions

What is the IUPAC name of N'-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide (CID 111048101) is N'-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide is I.N/C(=N\Cc1cccc(OCC(F)(F)F)c1)N1CCCCC1.
What is the InChIKey of N'-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide?
The InChIKey is UJQXCPLBKQEFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O.HI/c16-15(17,18)11-22-13-6-4-5-12(9-13)10-20-14(19)21-7-2-1-3-8-21;/h4-6,9H,1-3,7-8,10-11H2,(H2,19,20);1H.
What are the key properties of N'-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide?
N'-[[3-(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'-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111048101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).