1-(4,4,4-trifluorobutylsulfonyl)piperidine-3-carboximidamide

C10H18F3N3O2S — CID 83060163

IUPAC1-(4,4,4-trifluorobutylsulfonyl)piperidine-3-carboximidamide
SMILES[H]/N=C(\N)C1CCCN(S(=O)(=O)CCCC(F)(F)F)C1
InChIInChI=1S/C10H18F3N3O2S/c11-10(12,13)4-2-6-19(17,18)16-5-1-3-8(7-16)9(14)15/h8H,1-7H2,(H3,14,15)
InChIKeyAEWUMGXIILXHNS-UHFFFAOYSA-N
MW301.33 g/mol
LogP1.31
Rot. Bonds5

About 1-(4,4,4-trifluorobutylsulfonyl)piperidine-3-carboximidamide

1-(4,4,4-trifluorobutylsulfonyl)piperidine-3-carboximidamide (PubChem CID 83060163) has the molecular formula C10H18F3N3O2S and a molecular weight of 301.33 g/mol. Its IUPAC name is 1-(4,4,4-trifluorobutylsulfonyl)piperidine-3-carboximidamide.

Molecular Properties

Compound Name1-(4,4,4-trifluorobutylsulfonyl)piperidine-3-carboximidamide
PubChem CID83060163
Molecular FormulaC10H18F3N3O2S
Molecular Weight301.33 g/mol
Exact Mass301.11
IUPAC Name1-(4,4,4-trifluorobutylsulfonyl)piperidine-3-carboximidamide
SMILES[H]/N=C(\N)C1CCCN(S(=O)(=O)CCCC(F)(F)F)C1
InChIInChI=1S/C10H18F3N3O2S/c11-10(12,13)4-2-6-19(17,18)16-5-1-3-8(7-16)9(14)15/h8H,1-7H2,(H3,14,15)
InChIKeyAEWUMGXIILXHNS-UHFFFAOYSA-N
XLogP1.31
TPSA87.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 51.31
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4,4-trifluorobutylsulfonyl)piperidine-3-carboximidamide?
The IUPAC name of 1-(4,4,4-trifluorobutylsulfonyl)piperidine-3-carboximidamide (CID 83060163) is 1-(4,4,4-trifluorobutylsulfonyl)piperidine-3-carboximidamide.
What is the SMILES notation for 1-(4,4,4-trifluorobutylsulfonyl)piperidine-3-carboximidamide?
The canonical SMILES for 1-(4,4,4-trifluorobutylsulfonyl)piperidine-3-carboximidamide is [H]/N=C(\N)C1CCCN(S(=O)(=O)CCCC(F)(F)F)C1.
What is the InChIKey of 1-(4,4,4-trifluorobutylsulfonyl)piperidine-3-carboximidamide?
The InChIKey is AEWUMGXIILXHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3N3O2S/c11-10(12,13)4-2-6-19(17,18)16-5-1-3-8(7-16)9(14)15/h8H,1-7H2,(H3,14,15).
What are the key properties of 1-(4,4,4-trifluorobutylsulfonyl)piperidine-3-carboximidamide?
1-(4,4,4-trifluorobutylsulfonyl)piperidine-3-carboximidamide has a molecular weight of 301.33 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4,4-trifluorobutylsulfonyl)piperidine-3-carboximidamide is sourced from PubChem (CID 83060163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).