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

C12H22ClF2N5 — CID 176520833

IUPACN-(N'-cyclohexylcarbamimidoyl)-3,3-difluoropyrrolidine-1-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(/N/C(N)=N/C1CCCCC1)N1CCC(F)(F)C1
InChIInChI=1S/C12H21F2N5.ClH/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);1H
InChIKeyXCRUQTOXXVJPGK-UHFFFAOYSA-N
MW309.79 g/mol
LogP1.92
Rot. Bonds1

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

N-(N'-cyclohexylcarbamimidoyl)-3,3-difluoropyrrolidine-1-carboximidamide;hydrochloride (PubChem CID 176520833) has the molecular formula C12H22ClF2N5 and a molecular weight of 309.79 g/mol. Its IUPAC name is N-(N'-cyclohexylcarbamimidoyl)-3,3-difluoropyrrolidine-1-carboximidamide;hydrochloride.

Molecular Properties

Compound NameN-(N'-cyclohexylcarbamimidoyl)-3,3-difluoropyrrolidine-1-carboximidamide;hydrochloride
PubChem CID176520833
Molecular FormulaC12H22ClF2N5
Molecular Weight309.79 g/mol
Exact Mass309.15
IUPAC NameN-(N'-cyclohexylcarbamimidoyl)-3,3-difluoropyrrolidine-1-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(/N/C(N)=N/C1CCCCC1)N1CCC(F)(F)C1
InChIInChI=1S/C12H21F2N5.ClH/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);1H
InChIKeyXCRUQTOXXVJPGK-UHFFFAOYSA-N
XLogP1.92
TPSA77.50 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 51.92
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;hydrochloride?
The IUPAC name of N-(N'-cyclohexylcarbamimidoyl)-3,3-difluoropyrrolidine-1-carboximidamide;hydrochloride (CID 176520833) is N-(N'-cyclohexylcarbamimidoyl)-3,3-difluoropyrrolidine-1-carboximidamide;hydrochloride.
What is the SMILES notation for N-(N'-cyclohexylcarbamimidoyl)-3,3-difluoropyrrolidine-1-carboximidamide;hydrochloride?
The canonical SMILES for N-(N'-cyclohexylcarbamimidoyl)-3,3-difluoropyrrolidine-1-carboximidamide;hydrochloride is Cl.[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;hydrochloride?
The InChIKey is XCRUQTOXXVJPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2N5.ClH/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);1H.
What are the key properties of N-(N'-cyclohexylcarbamimidoyl)-3,3-difluoropyrrolidine-1-carboximidamide;hydrochloride?
N-(N'-cyclohexylcarbamimidoyl)-3,3-difluoropyrrolidine-1-carboximidamide;hydrochloride has a molecular weight of 309.79 g/mol, XLogP of 1.92, 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;hydrochloride is sourced from PubChem (CID 176520833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).