1-[2-(4-fluorophenyl)sulfanylethyl]piperidin-1-ium-4-carboxamide

C14H20FN2OS+ — CID 9442989

IUPAC1-[2-(4-fluorophenyl)sulfanylethyl]piperidin-1-ium-4-carboxamide
SMILESNC(=O)C1CC[NH+](CCSc2ccc(F)cc2)CC1
InChIInChI=1S/C14H19FN2OS/c15-12-1-3-13(4-2-12)19-10-9-17-7-5-11(6-8-17)14(16)18/h1-4,11H,5-10H2,(H2,16,18)/p+1
InChIKeyQTKPIOLUJQWFQJ-UHFFFAOYSA-O
MW283.39 g/mol
LogP0.70
Rot. Bonds5

About 1-[2-(4-fluorophenyl)sulfanylethyl]piperidin-1-ium-4-carboxamide

1-[2-(4-fluorophenyl)sulfanylethyl]piperidin-1-ium-4-carboxamide (PubChem CID 9442989) has the molecular formula C14H20FN2OS+ and a molecular weight of 283.39 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)sulfanylethyl]piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)sulfanylethyl]piperidin-1-ium-4-carboxamide
PubChem CID9442989
Molecular FormulaC14H20FN2OS+
Molecular Weight283.39 g/mol
Exact Mass283.13
IUPAC Name1-[2-(4-fluorophenyl)sulfanylethyl]piperidin-1-ium-4-carboxamide
SMILESNC(=O)C1CC[NH+](CCSc2ccc(F)cc2)CC1
InChIInChI=1S/C14H19FN2OS/c15-12-1-3-13(4-2-12)19-10-9-17-7-5-11(6-8-17)14(16)18/h1-4,11H,5-10H2,(H2,16,18)/p+1
InChIKeyQTKPIOLUJQWFQJ-UHFFFAOYSA-O
XLogP0.70
TPSA47.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)sulfanylethyl]piperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[2-(4-fluorophenyl)sulfanylethyl]piperidin-1-ium-4-carboxamide (CID 9442989) is 1-[2-(4-fluorophenyl)sulfanylethyl]piperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[2-(4-fluorophenyl)sulfanylethyl]piperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[2-(4-fluorophenyl)sulfanylethyl]piperidin-1-ium-4-carboxamide is NC(=O)C1CC[NH+](CCSc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[2-(4-fluorophenyl)sulfanylethyl]piperidin-1-ium-4-carboxamide?
The InChIKey is QTKPIOLUJQWFQJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H19FN2OS/c15-12-1-3-13(4-2-12)19-10-9-17-7-5-11(6-8-17)14(16)18/h1-4,11H,5-10H2,(H2,16,18)/p+1.
What are the key properties of 1-[2-(4-fluorophenyl)sulfanylethyl]piperidin-1-ium-4-carboxamide?
1-[2-(4-fluorophenyl)sulfanylethyl]piperidin-1-ium-4-carboxamide has a molecular weight of 283.39 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)sulfanylethyl]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 9442989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).