N-(N'-cyclohexylcarbamimidoyl)-4,4-difluoropiperidine-1-carboximidamide;hydrochloride

C13H24ClF2N5 — CID 176542819

IUPACN-(N'-cyclohexylcarbamimidoyl)-4,4-difluoropiperidine-1-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N/C(N)=N/C1CCCCC1)N1CCC(F)(F)CC1
InChIInChI=1S/C13H23F2N5.ClH/c14-13(15)6-8-20(9-7-13)12(17)19-11(16)18-10-4-2-1-3-5-10;/h10H,1-9H2,(H4,16,17,18,19);1H
InChIKeyBBTYKSAFSJFXIB-UHFFFAOYSA-N
MW323.82 g/mol
LogP2.31
Rot. Bonds1

About N-(N'-cyclohexylcarbamimidoyl)-4,4-difluoropiperidine-1-carboximidamide;hydrochloride

N-(N'-cyclohexylcarbamimidoyl)-4,4-difluoropiperidine-1-carboximidamide;hydrochloride (PubChem CID 176542819) has the molecular formula C13H24ClF2N5 and a molecular weight of 323.82 g/mol. Its IUPAC name is N-(N'-cyclohexylcarbamimidoyl)-4,4-difluoropiperidine-1-carboximidamide;hydrochloride.

Molecular Properties

Compound NameN-(N'-cyclohexylcarbamimidoyl)-4,4-difluoropiperidine-1-carboximidamide;hydrochloride
PubChem CID176542819
Molecular FormulaC13H24ClF2N5
Molecular Weight323.82 g/mol
Exact Mass323.17
IUPAC NameN-(N'-cyclohexylcarbamimidoyl)-4,4-difluoropiperidine-1-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N/C(N)=N/C1CCCCC1)N1CCC(F)(F)CC1
InChIInChI=1S/C13H23F2N5.ClH/c14-13(15)6-8-20(9-7-13)12(17)19-11(16)18-10-4-2-1-3-5-10;/h10H,1-9H2,(H4,16,17,18,19);1H
InChIKeyBBTYKSAFSJFXIB-UHFFFAOYSA-N
XLogP2.31
TPSA77.50 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 52.31
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)-4,4-difluoropiperidine-1-carboximidamide;hydrochloride?
The IUPAC name of N-(N'-cyclohexylcarbamimidoyl)-4,4-difluoropiperidine-1-carboximidamide;hydrochloride (CID 176542819) is N-(N'-cyclohexylcarbamimidoyl)-4,4-difluoropiperidine-1-carboximidamide;hydrochloride.
What is the SMILES notation for N-(N'-cyclohexylcarbamimidoyl)-4,4-difluoropiperidine-1-carboximidamide;hydrochloride?
The canonical SMILES for N-(N'-cyclohexylcarbamimidoyl)-4,4-difluoropiperidine-1-carboximidamide;hydrochloride is Cl.[H]/N=C(\N/C(N)=N/C1CCCCC1)N1CCC(F)(F)CC1.
What is the InChIKey of N-(N'-cyclohexylcarbamimidoyl)-4,4-difluoropiperidine-1-carboximidamide;hydrochloride?
The InChIKey is BBTYKSAFSJFXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F2N5.ClH/c14-13(15)6-8-20(9-7-13)12(17)19-11(16)18-10-4-2-1-3-5-10;/h10H,1-9H2,(H4,16,17,18,19);1H.
What are the key properties of N-(N'-cyclohexylcarbamimidoyl)-4,4-difluoropiperidine-1-carboximidamide;hydrochloride?
N-(N'-cyclohexylcarbamimidoyl)-4,4-difluoropiperidine-1-carboximidamide;hydrochloride has a molecular weight of 323.82 g/mol, XLogP of 2.31, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(N'-cyclohexylcarbamimidoyl)-4,4-difluoropiperidine-1-carboximidamide;hydrochloride is sourced from PubChem (CID 176542819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).