N'-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide

C14H19BrF2IN3O — CID 111095453

IUPACN'-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\Cc1cc(Br)ccc1OC(F)F)N1CCCCC1
InChIInChI=1S/C14H18BrF2N3O.HI/c15-11-4-5-12(21-13(16)17)10(8-11)9-19-14(18)20-6-2-1-3-7-20;/h4-5,8,13H,1-3,6-7,9H2,(H2,18,19);1H
InChIKeyPVBOMVRINVDLHX-UHFFFAOYSA-N
MW490.13 g/mol
LogP3.97
Rot. Bonds4

About N'-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide

N'-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide (PubChem CID 111095453) has the molecular formula C14H19BrF2IN3O and a molecular weight of 490.13 g/mol. Its IUPAC name is N'-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
PubChem CID111095453
Molecular FormulaC14H19BrF2IN3O
Molecular Weight490.13 g/mol
Exact Mass488.97
IUPAC NameN'-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\Cc1cc(Br)ccc1OC(F)F)N1CCCCC1
InChIInChI=1S/C14H18BrF2N3O.HI/c15-11-4-5-12(21-13(16)17)10(8-11)9-19-14(18)20-6-2-1-3-7-20;/h4-5,8,13H,1-3,6-7,9H2,(H2,18,19);1H
InChIKeyPVBOMVRINVDLHX-UHFFFAOYSA-N
XLogP3.97
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.13
LogP ≤ 53.97
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'-[(5-bromo-2-fluorophenyl)methyl]pyrrolidine-1-carboximidamide
CID 75493910
N'-[(2,5-dibromophenyl)methyl]azetidine-1-carboximidamide
CID 122095446
2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 111095427
2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 111095411
2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111095412
2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111095445
N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119145914
N'-[[3-(difluoromethoxy)phenyl]methyl]piperidine-1-carboximidamide
CID 111093347
2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111095426
N'-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111735246
2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111095421
N'-[(2-cyclobutyloxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111816443

Frequently Asked Questions

What is the IUPAC name of N'-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide (CID 111095453) is N'-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide is I.N/C(=N\Cc1cc(Br)ccc1OC(F)F)N1CCCCC1.
What is the InChIKey of N'-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide?
The InChIKey is PVBOMVRINVDLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrF2N3O.HI/c15-11-4-5-12(21-13(16)17)10(8-11)9-19-14(18)20-6-2-1-3-7-20;/h4-5,8,13H,1-3,6-7,9H2,(H2,18,19);1H.
What are the key properties of N'-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide?
N'-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide has a molecular weight of 490.13 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111095453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).