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

C11H18F3N3O3S — CID 103211645

IUPACN'-hydroxy-4-methylsulfanyl-1-[2-(2,2,2-trifluoroethoxy)acetyl]piperidine-4-carboximidamide
SMILESCSC1(C(N)=NO)CCN(C(=O)COCC(F)(F)F)CC1
InChIInChI=1S/C11H18F3N3O3S/c1-21-10(9(15)16-19)2-4-17(5-3-10)8(18)6-20-7-11(12,13)14/h19H,2-7H2,1H3,(H2,15,16)
InChIKeyTZERYOBHHMLQRP-UHFFFAOYSA-N
MW329.34 g/mol
LogP1.04
Rot. Bonds5

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

N'-hydroxy-4-methylsulfanyl-1-[2-(2,2,2-trifluoroethoxy)acetyl]piperidine-4-carboximidamide (PubChem CID 103211645) has the molecular formula C11H18F3N3O3S and a molecular weight of 329.34 g/mol. Its IUPAC name is N'-hydroxy-4-methylsulfanyl-1-[2-(2,2,2-trifluoroethoxy)acetyl]piperidine-4-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-methylsulfanyl-1-[2-(2,2,2-trifluoroethoxy)acetyl]piperidine-4-carboximidamide
PubChem CID103211645
Molecular FormulaC11H18F3N3O3S
Molecular Weight329.34 g/mol
Exact Mass329.10
IUPAC NameN'-hydroxy-4-methylsulfanyl-1-[2-(2,2,2-trifluoroethoxy)acetyl]piperidine-4-carboximidamide
SMILESCSC1(C(N)=NO)CCN(C(=O)COCC(F)(F)F)CC1
InChIInChI=1S/C11H18F3N3O3S/c1-21-10(9(15)16-19)2-4-17(5-3-10)8(18)6-20-7-11(12,13)14/h19H,2-7H2,1H3,(H2,15,16)
InChIKeyTZERYOBHHMLQRP-UHFFFAOYSA-N
XLogP1.04
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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)acetyl]piperidine-4-carboximidamide?
The IUPAC name of N'-hydroxy-4-methylsulfanyl-1-[2-(2,2,2-trifluoroethoxy)acetyl]piperidine-4-carboximidamide (CID 103211645) is N'-hydroxy-4-methylsulfanyl-1-[2-(2,2,2-trifluoroethoxy)acetyl]piperidine-4-carboximidamide.
What is the SMILES notation for N'-hydroxy-4-methylsulfanyl-1-[2-(2,2,2-trifluoroethoxy)acetyl]piperidine-4-carboximidamide?
The canonical SMILES for N'-hydroxy-4-methylsulfanyl-1-[2-(2,2,2-trifluoroethoxy)acetyl]piperidine-4-carboximidamide is CSC1(C(N)=NO)CCN(C(=O)COCC(F)(F)F)CC1.
What is the InChIKey of N'-hydroxy-4-methylsulfanyl-1-[2-(2,2,2-trifluoroethoxy)acetyl]piperidine-4-carboximidamide?
The InChIKey is TZERYOBHHMLQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3O3S/c1-21-10(9(15)16-19)2-4-17(5-3-10)8(18)6-20-7-11(12,13)14/h19H,2-7H2,1H3,(H2,15,16).
What are the key properties of N'-hydroxy-4-methylsulfanyl-1-[2-(2,2,2-trifluoroethoxy)acetyl]piperidine-4-carboximidamide?
N'-hydroxy-4-methylsulfanyl-1-[2-(2,2,2-trifluoroethoxy)acetyl]piperidine-4-carboximidamide has a molecular weight of 329.34 g/mol, XLogP of 1.04, 5 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)acetyl]piperidine-4-carboximidamide is sourced from PubChem (CID 103211645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).