N'-hydroxy-4-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboximidamide

C12H22F3N3O2 — CID 107161813

IUPACN'-hydroxy-4-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboximidamide
SMILESCC1(C(N)=NO)CCN(CCCOCC(F)(F)F)CC1
InChIInChI=1S/C12H22F3N3O2/c1-11(10(16)17-19)3-6-18(7-4-11)5-2-8-20-9-12(13,14)15/h19H,2-9H2,1H3,(H2,16,17)
InChIKeyVHSLVRSWYHHDKO-UHFFFAOYSA-N
MW297.32 g/mol
LogP1.80
Rot. Bonds6

About N'-hydroxy-4-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboximidamide

N'-hydroxy-4-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboximidamide (PubChem CID 107161813) has the molecular formula C12H22F3N3O2 and a molecular weight of 297.32 g/mol. Its IUPAC name is N'-hydroxy-4-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboximidamide
PubChem CID107161813
Molecular FormulaC12H22F3N3O2
Molecular Weight297.32 g/mol
Exact Mass297.17
IUPAC NameN'-hydroxy-4-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboximidamide
SMILESCC1(C(N)=NO)CCN(CCCOCC(F)(F)F)CC1
InChIInChI=1S/C12H22F3N3O2/c1-11(10(16)17-19)3-6-18(7-4-11)5-2-8-20-9-12(13,14)15/h19H,2-9H2,1H3,(H2,16,17)
InChIKeyVHSLVRSWYHHDKO-UHFFFAOYSA-N
XLogP1.80
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboximidamide?
The IUPAC name of N'-hydroxy-4-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboximidamide (CID 107161813) is N'-hydroxy-4-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboximidamide.
What is the SMILES notation for N'-hydroxy-4-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboximidamide?
The canonical SMILES for N'-hydroxy-4-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboximidamide is CC1(C(N)=NO)CCN(CCCOCC(F)(F)F)CC1.
What is the InChIKey of N'-hydroxy-4-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboximidamide?
The InChIKey is VHSLVRSWYHHDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3O2/c1-11(10(16)17-19)3-6-18(7-4-11)5-2-8-20-9-12(13,14)15/h19H,2-9H2,1H3,(H2,16,17).
What are the key properties of N'-hydroxy-4-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboximidamide?
N'-hydroxy-4-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboximidamide has a molecular weight of 297.32 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboximidamide is sourced from PubChem (CID 107161813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).