3-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide

C9H15F3N4O2 — CID 113463057

IUPAC3-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide
SMILESNC(=NO)C1CCCN(C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C9H15F3N4O2/c10-9(11,12)5-14-8(17)16-3-1-2-6(4-16)7(13)15-18/h6,18H,1-5H2,(H2,13,15)(H,14,17)
InChIKeyHAOMCGJLMRQBSY-UHFFFAOYSA-N
MW268.24 g/mol
LogP0.72
Rot. Bonds2

About 3-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide

3-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide (PubChem CID 113463057) has the molecular formula C9H15F3N4O2 and a molecular weight of 268.24 g/mol. Its IUPAC name is 3-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name3-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide
PubChem CID113463057
Molecular FormulaC9H15F3N4O2
Molecular Weight268.24 g/mol
Exact Mass268.11
IUPAC Name3-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide
SMILESNC(=NO)C1CCCN(C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C9H15F3N4O2/c10-9(11,12)5-14-8(17)16-3-1-2-6(4-16)7(13)15-18/h6,18H,1-5H2,(H2,13,15)(H,14,17)
InChIKeyHAOMCGJLMRQBSY-UHFFFAOYSA-N
XLogP0.72
TPSA90.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 50.72
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 3-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide?
The IUPAC name of 3-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide (CID 113463057) is 3-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide.
What is the SMILES notation for 3-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide?
The canonical SMILES for 3-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide is NC(=NO)C1CCCN(C(=O)NCC(F)(F)F)C1.
What is the InChIKey of 3-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide?
The InChIKey is HAOMCGJLMRQBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4O2/c10-9(11,12)5-14-8(17)16-3-1-2-6(4-16)7(13)15-18/h6,18H,1-5H2,(H2,13,15)(H,14,17).
What are the key properties of 3-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide?
3-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide has a molecular weight of 268.24 g/mol, XLogP of 0.72, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide is sourced from PubChem (CID 113463057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).