1-tert-butyl-N'-(3,3,3-trifluoropropanoyl)piperidine-4-carbohydrazide

C13H22F3N3O2 — CID 91248972

IUPAC1-tert-butyl-N'-(3,3,3-trifluoropropanoyl)piperidine-4-carbohydrazide
SMILESCC(C)(C)N1CCC(C(=O)NNC(=O)CC(F)(F)F)CC1
InChIInChI=1S/C13H22F3N3O2/c1-12(2,3)19-6-4-9(5-7-19)11(21)18-17-10(20)8-13(14,15)16/h9H,4-8H2,1-3H3,(H,17,20)(H,18,21)
InChIKeySXHGSSJJOHNULL-UHFFFAOYSA-N
MW309.33 g/mol
LogP1.60
Rot. Bonds2

About 1-tert-butyl-N'-(3,3,3-trifluoropropanoyl)piperidine-4-carbohydrazide

1-tert-butyl-N'-(3,3,3-trifluoropropanoyl)piperidine-4-carbohydrazide (PubChem CID 91248972) has the molecular formula C13H22F3N3O2 and a molecular weight of 309.33 g/mol. Its IUPAC name is 1-tert-butyl-N'-(3,3,3-trifluoropropanoyl)piperidine-4-carbohydrazide.

Molecular Properties

Compound Name1-tert-butyl-N'-(3,3,3-trifluoropropanoyl)piperidine-4-carbohydrazide
PubChem CID91248972
Molecular FormulaC13H22F3N3O2
Molecular Weight309.33 g/mol
Exact Mass309.17
IUPAC Name1-tert-butyl-N'-(3,3,3-trifluoropropanoyl)piperidine-4-carbohydrazide
SMILESCC(C)(C)N1CCC(C(=O)NNC(=O)CC(F)(F)F)CC1
InChIInChI=1S/C13H22F3N3O2/c1-12(2,3)19-6-4-9(5-7-19)11(21)18-17-10(20)8-13(14,15)16/h9H,4-8H2,1-3H3,(H,17,20)(H,18,21)
InChIKeySXHGSSJJOHNULL-UHFFFAOYSA-N
XLogP1.60
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N'-(3,3,3-trifluoropropanoyl)piperidine-4-carbohydrazide?
The IUPAC name of 1-tert-butyl-N'-(3,3,3-trifluoropropanoyl)piperidine-4-carbohydrazide (CID 91248972) is 1-tert-butyl-N'-(3,3,3-trifluoropropanoyl)piperidine-4-carbohydrazide.
What is the SMILES notation for 1-tert-butyl-N'-(3,3,3-trifluoropropanoyl)piperidine-4-carbohydrazide?
The canonical SMILES for 1-tert-butyl-N'-(3,3,3-trifluoropropanoyl)piperidine-4-carbohydrazide is CC(C)(C)N1CCC(C(=O)NNC(=O)CC(F)(F)F)CC1.
What is the InChIKey of 1-tert-butyl-N'-(3,3,3-trifluoropropanoyl)piperidine-4-carbohydrazide?
The InChIKey is SXHGSSJJOHNULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N3O2/c1-12(2,3)19-6-4-9(5-7-19)11(21)18-17-10(20)8-13(14,15)16/h9H,4-8H2,1-3H3,(H,17,20)(H,18,21).
What are the key properties of 1-tert-butyl-N'-(3,3,3-trifluoropropanoyl)piperidine-4-carbohydrazide?
1-tert-butyl-N'-(3,3,3-trifluoropropanoyl)piperidine-4-carbohydrazide has a molecular weight of 309.33 g/mol, XLogP of 1.60, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N'-(3,3,3-trifluoropropanoyl)piperidine-4-carbohydrazide is sourced from PubChem (CID 91248972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).