1-[2-(4-fluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid

C14H18FNO2S — CID 43385816

IUPAC1-[2-(4-fluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(CCSc2ccc(F)cc2)CC1
InChIInChI=1S/C14H18FNO2S/c15-12-1-3-13(4-2-12)19-10-9-16-7-5-11(6-8-16)14(17)18/h1-4,11H,5-10H2,(H,17,18)
InChIKeyNXHGNCULQOUSRB-UHFFFAOYSA-N
MW283.37 g/mol
LogP2.71
Rot. Bonds5

About 1-[2-(4-fluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid

1-[2-(4-fluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid (PubChem CID 43385816) has the molecular formula C14H18FNO2S and a molecular weight of 283.37 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid
PubChem CID43385816
Molecular FormulaC14H18FNO2S
Molecular Weight283.37 g/mol
Exact Mass283.10
IUPAC Name1-[2-(4-fluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(CCSc2ccc(F)cc2)CC1
InChIInChI=1S/C14H18FNO2S/c15-12-1-3-13(4-2-12)19-10-9-16-7-5-11(6-8-16)14(17)18/h1-4,11H,5-10H2,(H,17,18)
InChIKeyNXHGNCULQOUSRB-UHFFFAOYSA-N
XLogP2.71
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(4-fluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid (CID 43385816) is 1-[2-(4-fluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(4-fluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(4-fluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(CCSc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[2-(4-fluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid?
The InChIKey is NXHGNCULQOUSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2S/c15-12-1-3-13(4-2-12)19-10-9-16-7-5-11(6-8-16)14(17)18/h1-4,11H,5-10H2,(H,17,18).
What are the key properties of 1-[2-(4-fluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid?
1-[2-(4-fluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid has a molecular weight of 283.37 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 43385816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).