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

C12H22F3N3O — CID 111057716

IUPAC3-methyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-1-carboximidamide
SMILESCC1CCCN(/C(N)=N/CCCOCC(F)(F)F)C1
InChIInChI=1S/C12H22F3N3O/c1-10-4-2-6-18(8-10)11(16)17-5-3-7-19-9-12(13,14)15/h10H,2-9H2,1H3,(H2,16,17)
InChIKeyQCFRPSQWKYXDCH-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.00
Rot. Bonds5

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

3-methyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-1-carboximidamide (PubChem CID 111057716) has the molecular formula C12H22F3N3O and a molecular weight of 281.32 g/mol. Its IUPAC name is 3-methyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-1-carboximidamide.

Molecular Properties

Compound Name3-methyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-1-carboximidamide
PubChem CID111057716
Molecular FormulaC12H22F3N3O
Molecular Weight281.32 g/mol
Exact Mass281.17
IUPAC Name3-methyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-1-carboximidamide
SMILESCC1CCCN(/C(N)=N/CCCOCC(F)(F)F)C1
InChIInChI=1S/C12H22F3N3O/c1-10-4-2-6-18(8-10)11(16)17-5-3-7-19-9-12(13,14)15/h10H,2-9H2,1H3,(H2,16,17)
InChIKeyQCFRPSQWKYXDCH-UHFFFAOYSA-N
XLogP2.00
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

N'-ethyl-3-(trifluoromethyl)piperidine-1-carboximidamide
CID 64168495
N'-(2-methylpropyl)-3-(trifluoromethyl)piperidine-1-carboximidamide
CID 65538272
N'-propyl-3-(trifluoromethyl)piperidine-1-carboximidamide
CID 65538460
4-methyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-1-carboximidamide
CID 100667955
N-amino-N'-(3-ethoxypropyl)-3-(trifluoromethyl)piperidine-1-carboximidamide
CID 104887064
N-amino-N'-(3-methoxypropyl)-3-(trifluoromethyl)piperidine-1-carboximidamide
CID 104887068
N-amino-N'-(3-ethoxypropyl)-4-(trifluoromethyl)piperidine-1-carboximidamide
CID 104887094
4-methyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-1-carboximidamide;hydroiodide
CID 110919821
3-methyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-1-carboximidamide;hydroiodide
CID 111057715
N'-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-1-carboximidamide;hydroiodide
CID 111057751
N'-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-1-carboximidamide
CID 111057752
N-ethyl-3-methyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-1-carboximidamide;hydroiodide
CID 111144147

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-1-carboximidamide?
The IUPAC name of 3-methyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-1-carboximidamide (CID 111057716) is 3-methyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-1-carboximidamide.
What is the SMILES notation for 3-methyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-1-carboximidamide?
The canonical SMILES for 3-methyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-1-carboximidamide is CC1CCCN(/C(N)=N/CCCOCC(F)(F)F)C1.
What is the InChIKey of 3-methyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-1-carboximidamide?
The InChIKey is QCFRPSQWKYXDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3O/c1-10-4-2-6-18(8-10)11(16)17-5-3-7-19-9-12(13,14)15/h10H,2-9H2,1H3,(H2,16,17).
What are the key properties of 3-methyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-1-carboximidamide?
3-methyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-1-carboximidamide has a molecular weight of 281.32 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-1-carboximidamide is sourced from PubChem (CID 111057716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).