N-(N'-cyclohexylcarbamimidoyl)-3,3-difluoropyrrolidine-1-carboximidamide

C12H21F2N5 — CID 176520829

IUPACN-(N'-cyclohexylcarbamimidoyl)-3,3-difluoropyrrolidine-1-carboximidamide
SMILES[H]/N=C(/N/C(N)=N/C1CCCCC1)N1CCC(F)(F)C1
InChIInChI=1S/C12H21F2N5/c13-12(14)6-7-19(8-12)11(16)18-10(15)17-9-4-2-1-3-5-9/h9H,1-8H2,(H4,15,16,17,18)
InChIKeyGNQUYYMYTOTYSP-UHFFFAOYSA-N
MW273.33 g/mol
LogP1.50
Rot. Bonds1

About N-(N'-cyclohexylcarbamimidoyl)-3,3-difluoropyrrolidine-1-carboximidamide

N-(N'-cyclohexylcarbamimidoyl)-3,3-difluoropyrrolidine-1-carboximidamide (PubChem CID 176520829) has the molecular formula C12H21F2N5 and a molecular weight of 273.33 g/mol. Its IUPAC name is N-(N'-cyclohexylcarbamimidoyl)-3,3-difluoropyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-(N'-cyclohexylcarbamimidoyl)-3,3-difluoropyrrolidine-1-carboximidamide
PubChem CID176520829
Molecular FormulaC12H21F2N5
Molecular Weight273.33 g/mol
Exact Mass273.18
IUPAC NameN-(N'-cyclohexylcarbamimidoyl)-3,3-difluoropyrrolidine-1-carboximidamide
SMILES[H]/N=C(/N/C(N)=N/C1CCCCC1)N1CCC(F)(F)C1
InChIInChI=1S/C12H21F2N5/c13-12(14)6-7-19(8-12)11(16)18-10(15)17-9-4-2-1-3-5-9/h9H,1-8H2,(H4,15,16,17,18)
InChIKeyGNQUYYMYTOTYSP-UHFFFAOYSA-N
XLogP1.50
TPSA77.50 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(N'-cyclohexylcarbamimidoyl)-3,3-difluoropyrrolidine-1-carboximidamide?
The IUPAC name of N-(N'-cyclohexylcarbamimidoyl)-3,3-difluoropyrrolidine-1-carboximidamide (CID 176520829) is N-(N'-cyclohexylcarbamimidoyl)-3,3-difluoropyrrolidine-1-carboximidamide.
What is the SMILES notation for N-(N'-cyclohexylcarbamimidoyl)-3,3-difluoropyrrolidine-1-carboximidamide?
The canonical SMILES for N-(N'-cyclohexylcarbamimidoyl)-3,3-difluoropyrrolidine-1-carboximidamide is [H]/N=C(/N/C(N)=N/C1CCCCC1)N1CCC(F)(F)C1.
What is the InChIKey of N-(N'-cyclohexylcarbamimidoyl)-3,3-difluoropyrrolidine-1-carboximidamide?
The InChIKey is GNQUYYMYTOTYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2N5/c13-12(14)6-7-19(8-12)11(16)18-10(15)17-9-4-2-1-3-5-9/h9H,1-8H2,(H4,15,16,17,18).
What are the key properties of N-(N'-cyclohexylcarbamimidoyl)-3,3-difluoropyrrolidine-1-carboximidamide?
N-(N'-cyclohexylcarbamimidoyl)-3,3-difluoropyrrolidine-1-carboximidamide has a molecular weight of 273.33 g/mol, XLogP of 1.50, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(N'-cyclohexylcarbamimidoyl)-3,3-difluoropyrrolidine-1-carboximidamide is sourced from PubChem (CID 176520829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).