N'-hydroxy-1-(2,3,4-trifluorobenzoyl)piperidine-4-carboximidamide

C13H14F3N3O2 — CID 79754702

IUPACN'-hydroxy-1-(2,3,4-trifluorobenzoyl)piperidine-4-carboximidamide
SMILESNC(=NO)C1CCN(C(=O)c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C13H14F3N3O2/c14-9-2-1-8(10(15)11(9)16)13(20)19-5-3-7(4-6-19)12(17)18-21/h1-2,7,21H,3-6H2,(H2,17,18)
InChIKeyNRXCLVAHQWRAGE-UHFFFAOYSA-N
MW301.27 g/mol
LogP1.70
Rot. Bonds2

About N'-hydroxy-1-(2,3,4-trifluorobenzoyl)piperidine-4-carboximidamide

N'-hydroxy-1-(2,3,4-trifluorobenzoyl)piperidine-4-carboximidamide (PubChem CID 79754702) has the molecular formula C13H14F3N3O2 and a molecular weight of 301.27 g/mol. Its IUPAC name is N'-hydroxy-1-(2,3,4-trifluorobenzoyl)piperidine-4-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-1-(2,3,4-trifluorobenzoyl)piperidine-4-carboximidamide
PubChem CID79754702
Molecular FormulaC13H14F3N3O2
Molecular Weight301.27 g/mol
Exact Mass301.10
IUPAC NameN'-hydroxy-1-(2,3,4-trifluorobenzoyl)piperidine-4-carboximidamide
SMILESNC(=NO)C1CCN(C(=O)c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C13H14F3N3O2/c14-9-2-1-8(10(15)11(9)16)13(20)19-5-3-7(4-6-19)12(17)18-21/h1-2,7,21H,3-6H2,(H2,17,18)
InChIKeyNRXCLVAHQWRAGE-UHFFFAOYSA-N
XLogP1.70
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', '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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Related Compounds

1-(2-fluoro-5-methylbenzoyl)-N'-hydroxypiperidine-4-carboximidamide
CID 77038997
(4-aminopiperidin-1-yl)-(2,3,4-trifluorophenyl)methanone;hydrochloride
CID 119374876
1-(2-bromo-4-chlorobenzoyl)-N'-hydroxypiperidine-4-carboximidamide
CID 107992513
[4-(azepan-1-yl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 110667097
1-(2,4-dibromobenzoyl)-N'-hydroxypiperidine-4-carboximidamide
CID 107940588
N-(2,6-difluorophenyl)-1-(2,3,4-trifluorobenzoyl)piperidine-4-carboxamide
CID 113008965
(3-hydroxy-4-methylpiperidin-1-yl)-(2,3,4-trifluorophenyl)methanone
CID 103900375
1-(2,3,4-trifluorobenzoyl)piperidine-3-carbothioamide
CID 79749646
(2-ethylpiperidin-1-yl)-[1-(2,3,4-trifluorobenzoyl)piperidin-4-yl]methanone
CID 113005782
cyclopentyl-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 110797846
(3,4-dihydroxypyrrolidin-1-yl)-(2,3,4-trifluorophenyl)methanone
CID 106671138
1-(5-chloropyridine-2-carbonyl)-N'-hydroxypiperidine-4-carboximidamide
CID 77038922

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-1-(2,3,4-trifluorobenzoyl)piperidine-4-carboximidamide?
The IUPAC name of N'-hydroxy-1-(2,3,4-trifluorobenzoyl)piperidine-4-carboximidamide (CID 79754702) is N'-hydroxy-1-(2,3,4-trifluorobenzoyl)piperidine-4-carboximidamide.
What is the SMILES notation for N'-hydroxy-1-(2,3,4-trifluorobenzoyl)piperidine-4-carboximidamide?
The canonical SMILES for N'-hydroxy-1-(2,3,4-trifluorobenzoyl)piperidine-4-carboximidamide is NC(=NO)C1CCN(C(=O)c2ccc(F)c(F)c2F)CC1.
What is the InChIKey of N'-hydroxy-1-(2,3,4-trifluorobenzoyl)piperidine-4-carboximidamide?
The InChIKey is NRXCLVAHQWRAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O2/c14-9-2-1-8(10(15)11(9)16)13(20)19-5-3-7(4-6-19)12(17)18-21/h1-2,7,21H,3-6H2,(H2,17,18).
What are the key properties of N'-hydroxy-1-(2,3,4-trifluorobenzoyl)piperidine-4-carboximidamide?
N'-hydroxy-1-(2,3,4-trifluorobenzoyl)piperidine-4-carboximidamide has a molecular weight of 301.27 g/mol, XLogP of 1.70, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-1-(2,3,4-trifluorobenzoyl)piperidine-4-carboximidamide is sourced from PubChem (CID 79754702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).