N'-hydroxy-4-methylsulfanyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-4-carboximidamide

C11H20F3N3O2S — CID 77108587

IUPACN'-hydroxy-4-methylsulfanyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-4-carboximidamide
SMILESCSC1(C(N)=NO)CCN(CCOCC(F)(F)F)CC1
InChIInChI=1S/C11H20F3N3O2S/c1-20-10(9(15)16-18)2-4-17(5-3-10)6-7-19-8-11(12,13)14/h18H,2-8H2,1H3,(H2,15,16)
InChIKeyXARJJDKDXBHDIB-UHFFFAOYSA-N
MW315.36 g/mol
LogP1.51
Rot. Bonds6

About N'-hydroxy-4-methylsulfanyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-4-carboximidamide

N'-hydroxy-4-methylsulfanyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-4-carboximidamide (PubChem CID 77108587) has the molecular formula C11H20F3N3O2S and a molecular weight of 315.36 g/mol. Its IUPAC name is N'-hydroxy-4-methylsulfanyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-4-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-methylsulfanyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-4-carboximidamide
PubChem CID77108587
Molecular FormulaC11H20F3N3O2S
Molecular Weight315.36 g/mol
Exact Mass315.12
IUPAC NameN'-hydroxy-4-methylsulfanyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-4-carboximidamide
SMILESCSC1(C(N)=NO)CCN(CCOCC(F)(F)F)CC1
InChIInChI=1S/C11H20F3N3O2S/c1-20-10(9(15)16-18)2-4-17(5-3-10)6-7-19-8-11(12,13)14/h18H,2-8H2,1H3,(H2,15,16)
InChIKeyXARJJDKDXBHDIB-UHFFFAOYSA-N
XLogP1.51
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-methylsulfanyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-4-carboximidamide?
The IUPAC name of N'-hydroxy-4-methylsulfanyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-4-carboximidamide (CID 77108587) is N'-hydroxy-4-methylsulfanyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-4-carboximidamide.
What is the SMILES notation for N'-hydroxy-4-methylsulfanyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-4-carboximidamide?
The canonical SMILES for N'-hydroxy-4-methylsulfanyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-4-carboximidamide is CSC1(C(N)=NO)CCN(CCOCC(F)(F)F)CC1.
What is the InChIKey of N'-hydroxy-4-methylsulfanyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-4-carboximidamide?
The InChIKey is XARJJDKDXBHDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3N3O2S/c1-20-10(9(15)16-18)2-4-17(5-3-10)6-7-19-8-11(12,13)14/h18H,2-8H2,1H3,(H2,15,16).
What are the key properties of N'-hydroxy-4-methylsulfanyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-4-carboximidamide?
N'-hydroxy-4-methylsulfanyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-4-carboximidamide has a molecular weight of 315.36 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-methylsulfanyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-4-carboximidamide is sourced from PubChem (CID 77108587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).