N'-[(2,2-difluorocyclopentyl)methyl]azepane-1-carboximidamide

C13H23F2N3 — CID 122097721

IUPACN'-[(2,2-difluorocyclopentyl)methyl]azepane-1-carboximidamide
SMILESN/C(=N\CC1CCCC1(F)F)N1CCCCCC1
InChIInChI=1S/C13H23F2N3/c14-13(15)7-5-6-11(13)10-17-12(16)18-8-3-1-2-4-9-18/h11H,1-10H2,(H2,16,17)
InChIKeyDWAXAOQLHGEKTR-UHFFFAOYSA-N
MW259.34 g/mol
LogP2.61
Rot. Bonds2

About N'-[(2,2-difluorocyclopentyl)methyl]azepane-1-carboximidamide

N'-[(2,2-difluorocyclopentyl)methyl]azepane-1-carboximidamide (PubChem CID 122097721) has the molecular formula C13H23F2N3 and a molecular weight of 259.34 g/mol. Its IUPAC name is N'-[(2,2-difluorocyclopentyl)methyl]azepane-1-carboximidamide.

Molecular Properties

Compound NameN'-[(2,2-difluorocyclopentyl)methyl]azepane-1-carboximidamide
PubChem CID122097721
Molecular FormulaC13H23F2N3
Molecular Weight259.34 g/mol
Exact Mass259.19
IUPAC NameN'-[(2,2-difluorocyclopentyl)methyl]azepane-1-carboximidamide
SMILESN/C(=N\CC1CCCC1(F)F)N1CCCCCC1
InChIInChI=1S/C13H23F2N3/c14-13(15)7-5-6-11(13)10-17-12(16)18-8-3-1-2-4-9-18/h11H,1-10H2,(H2,16,17)
InChIKeyDWAXAOQLHGEKTR-UHFFFAOYSA-N
XLogP2.61
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.34
LogP ≤ 52.61
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'}

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Related Compounds

tert-butyl 4-[[[amino(piperidin-1-yl)methylidene]amino]methyl]piperidine-1-carboxylate
CID 111063054
N'-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)piperidine-1-carboximidamide
CID 75497381
N'-[(1-ethylpyrrolidin-2-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111026588
N'-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-1-carboximidamide
CID 111040316
tert-butyl 3-[[[amino(piperidin-1-yl)methylidene]amino]methyl]pyrrolidine-1-carboxylate
CID 110032358
2-[[amino(azepan-1-yl)methylidene]amino]-N-cyclohexyl-N-methylacetamide
CID 119164080
tert-butyl 3-[[[amino(azepan-1-yl)methylidene]amino]methyl]pyrrolidine-1-carboxylate;hydroiodide
CID 110032291
N'-[6-[[amino(azepan-1-yl)methylidene]amino]hexyl]azepane-1-carboximidamide
CID 110062207
N'-[(1-ethylcyclopropyl)methyl]piperidine-1-carboximidamide
CID 111824620
N'-propylazocane-1-carboximidamide
CID 62361040
N'-[6-[[amino(piperidin-1-yl)methylidene]amino]hexyl]piperidine-1-carboximidamide;hydroiodide
CID 110062182
N'-[(2-propan-2-yloxan-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111800079

Frequently Asked Questions

What is the IUPAC name of N'-[(2,2-difluorocyclopentyl)methyl]azepane-1-carboximidamide?
The IUPAC name of N'-[(2,2-difluorocyclopentyl)methyl]azepane-1-carboximidamide (CID 122097721) is N'-[(2,2-difluorocyclopentyl)methyl]azepane-1-carboximidamide.
What is the SMILES notation for N'-[(2,2-difluorocyclopentyl)methyl]azepane-1-carboximidamide?
The canonical SMILES for N'-[(2,2-difluorocyclopentyl)methyl]azepane-1-carboximidamide is N/C(=N\CC1CCCC1(F)F)N1CCCCCC1.
What is the InChIKey of N'-[(2,2-difluorocyclopentyl)methyl]azepane-1-carboximidamide?
The InChIKey is DWAXAOQLHGEKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F2N3/c14-13(15)7-5-6-11(13)10-17-12(16)18-8-3-1-2-4-9-18/h11H,1-10H2,(H2,16,17).
What are the key properties of N'-[(2,2-difluorocyclopentyl)methyl]azepane-1-carboximidamide?
N'-[(2,2-difluorocyclopentyl)methyl]azepane-1-carboximidamide has a molecular weight of 259.34 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2,2-difluorocyclopentyl)methyl]azepane-1-carboximidamide is sourced from PubChem (CID 122097721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).