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

C12H20F3N3O2 — CID 77073191

IUPACN'-hydroxy-3-methyl-2-[3-(trifluoromethyl)piperidine-1-carbonyl]butanimidamide
SMILESCC(C)C(C(=O)N1CCCC(C(F)(F)F)C1)C(N)=NO
InChIInChI=1S/C12H20F3N3O2/c1-7(2)9(10(16)17-20)11(19)18-5-3-4-8(6-18)12(13,14)15/h7-9,20H,3-6H2,1-2H3,(H2,16,17)
InChIKeyKZWZVIMFTFMPHJ-UHFFFAOYSA-N
MW295.31 g/mol
LogP1.81
Rot. Bonds3

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

N'-hydroxy-3-methyl-2-[3-(trifluoromethyl)piperidine-1-carbonyl]butanimidamide (PubChem CID 77073191) has the molecular formula C12H20F3N3O2 and a molecular weight of 295.31 g/mol. Its IUPAC name is N'-hydroxy-3-methyl-2-[3-(trifluoromethyl)piperidine-1-carbonyl]butanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-methyl-2-[3-(trifluoromethyl)piperidine-1-carbonyl]butanimidamide
PubChem CID77073191
Molecular FormulaC12H20F3N3O2
Molecular Weight295.31 g/mol
Exact Mass295.15
IUPAC NameN'-hydroxy-3-methyl-2-[3-(trifluoromethyl)piperidine-1-carbonyl]butanimidamide
SMILESCC(C)C(C(=O)N1CCCC(C(F)(F)F)C1)C(N)=NO
InChIInChI=1S/C12H20F3N3O2/c1-7(2)9(10(16)17-20)11(19)18-5-3-4-8(6-18)12(13,14)15/h7-9,20H,3-6H2,1-2H3,(H2,16,17)
InChIKeyKZWZVIMFTFMPHJ-UHFFFAOYSA-N
XLogP1.81
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 51.81
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

2-[(Z)-N'-hydroxycarbamimidoyl]-N-(3,3,3-trifluoropropyl)pentanamide
CID 63227867
2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(3,3,3-trifluoropropyl)butanamide
CID 63227868
2-[(Z)-N'-hydroxycarbamimidoyl]-N,3-dimethyl-N-(3,3,3-trifluoropropyl)butanamide
CID 65530835
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
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-4,4,4-trifluoro-N-methylbutanamide
CID 65713008
N-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)butanamide
CID 76923607
N-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)pentanamide
CID 76923608
N-ethyl-2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
CID 76923609
N-cyclopropyl-2-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)pentanamide
CID 76923868
N-cyclopropyl-2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
CID 76923869

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-methyl-2-[3-(trifluoromethyl)piperidine-1-carbonyl]butanimidamide?
The IUPAC name of N'-hydroxy-3-methyl-2-[3-(trifluoromethyl)piperidine-1-carbonyl]butanimidamide (CID 77073191) is N'-hydroxy-3-methyl-2-[3-(trifluoromethyl)piperidine-1-carbonyl]butanimidamide.
What is the SMILES notation for N'-hydroxy-3-methyl-2-[3-(trifluoromethyl)piperidine-1-carbonyl]butanimidamide?
The canonical SMILES for N'-hydroxy-3-methyl-2-[3-(trifluoromethyl)piperidine-1-carbonyl]butanimidamide is CC(C)C(C(=O)N1CCCC(C(F)(F)F)C1)C(N)=NO.
What is the InChIKey of N'-hydroxy-3-methyl-2-[3-(trifluoromethyl)piperidine-1-carbonyl]butanimidamide?
The InChIKey is KZWZVIMFTFMPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O2/c1-7(2)9(10(16)17-20)11(19)18-5-3-4-8(6-18)12(13,14)15/h7-9,20H,3-6H2,1-2H3,(H2,16,17).
What are the key properties of N'-hydroxy-3-methyl-2-[3-(trifluoromethyl)piperidine-1-carbonyl]butanimidamide?
N'-hydroxy-3-methyl-2-[3-(trifluoromethyl)piperidine-1-carbonyl]butanimidamide has a molecular weight of 295.31 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-methyl-2-[3-(trifluoromethyl)piperidine-1-carbonyl]butanimidamide is sourced from PubChem (CID 77073191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).