2-ethyl-N'-hydroxy-2-[3-(trifluoromethyl)piperidine-1-carbonyl]butanimidamide

C13H22F3N3O2 — CID 77073184

IUPAC2-ethyl-N'-hydroxy-2-[3-(trifluoromethyl)piperidine-1-carbonyl]butanimidamide
SMILESCCC(CC)(C(=O)N1CCCC(C(F)(F)F)C1)C(N)=NO
InChIInChI=1S/C13H22F3N3O2/c1-3-12(4-2,10(17)18-21)11(20)19-7-5-6-9(8-19)13(14,15)16/h9,21H,3-8H2,1-2H3,(H2,17,18)
InChIKeyKZSRCDWXHKAFNX-UHFFFAOYSA-N
MW309.33 g/mol
LogP2.34
Rot. Bonds4

About 2-ethyl-N'-hydroxy-2-[3-(trifluoromethyl)piperidine-1-carbonyl]butanimidamide

2-ethyl-N'-hydroxy-2-[3-(trifluoromethyl)piperidine-1-carbonyl]butanimidamide (PubChem CID 77073184) has the molecular formula C13H22F3N3O2 and a molecular weight of 309.33 g/mol. Its IUPAC name is 2-ethyl-N'-hydroxy-2-[3-(trifluoromethyl)piperidine-1-carbonyl]butanimidamide.

Molecular Properties

Compound Name2-ethyl-N'-hydroxy-2-[3-(trifluoromethyl)piperidine-1-carbonyl]butanimidamide
PubChem CID77073184
Molecular FormulaC13H22F3N3O2
Molecular Weight309.33 g/mol
Exact Mass309.17
IUPAC Name2-ethyl-N'-hydroxy-2-[3-(trifluoromethyl)piperidine-1-carbonyl]butanimidamide
SMILESCCC(CC)(C(=O)N1CCCC(C(F)(F)F)C1)C(N)=NO
InChIInChI=1S/C13H22F3N3O2/c1-3-12(4-2,10(17)18-21)11(20)19-7-5-6-9(8-19)13(14,15)16/h9,21H,3-8H2,1-2H3,(H2,17,18)
InChIKeyKZSRCDWXHKAFNX-UHFFFAOYSA-N
XLogP2.34
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Related Compounds

1-[(Z)-N'-hydroxycarbamimidoyl]-N-methyl-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide
CID 55037775
N'-hydroxy-3-oxo-3-[3-(trifluoromethyl)piperidin-1-yl]propanimidamide
CID 65531805
N'-hydroxy-2-methyl-3-oxo-3-[3-(trifluoromethyl)piperidin-1-yl]propanimidamide
CID 65531807
N'-hydroxy-2-methyl-3-oxo-3-[4-(trifluoromethyl)piperidin-1-yl]propanimidamide
CID 65532774
1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide
CID 76207674
2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)butanamide
CID 76920059
1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide
CID 76920728
2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2,2,2-trifluoroethyl)butanamide
CID 76920820
N-cyclopropyl-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)butanamide
CID 76921221
1-(N'-hydroxycarbamimidoyl)-N-propyl-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide
CID 76921222
1-(N'-hydroxycarbamimidoyl)-N-propyl-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide
CID 76921273
2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-propyl-N-(2,2,2-trifluoroethyl)butanamide
CID 76921324

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N'-hydroxy-2-[3-(trifluoromethyl)piperidine-1-carbonyl]butanimidamide?
The IUPAC name of 2-ethyl-N'-hydroxy-2-[3-(trifluoromethyl)piperidine-1-carbonyl]butanimidamide (CID 77073184) is 2-ethyl-N'-hydroxy-2-[3-(trifluoromethyl)piperidine-1-carbonyl]butanimidamide.
What is the SMILES notation for 2-ethyl-N'-hydroxy-2-[3-(trifluoromethyl)piperidine-1-carbonyl]butanimidamide?
The canonical SMILES for 2-ethyl-N'-hydroxy-2-[3-(trifluoromethyl)piperidine-1-carbonyl]butanimidamide is CCC(CC)(C(=O)N1CCCC(C(F)(F)F)C1)C(N)=NO.
What is the InChIKey of 2-ethyl-N'-hydroxy-2-[3-(trifluoromethyl)piperidine-1-carbonyl]butanimidamide?
The InChIKey is KZSRCDWXHKAFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N3O2/c1-3-12(4-2,10(17)18-21)11(20)19-7-5-6-9(8-19)13(14,15)16/h9,21H,3-8H2,1-2H3,(H2,17,18).
What are the key properties of 2-ethyl-N'-hydroxy-2-[3-(trifluoromethyl)piperidine-1-carbonyl]butanimidamide?
2-ethyl-N'-hydroxy-2-[3-(trifluoromethyl)piperidine-1-carbonyl]butanimidamide has a molecular weight of 309.33 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N'-hydroxy-2-[3-(trifluoromethyl)piperidine-1-carbonyl]butanimidamide is sourced from PubChem (CID 77073184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).