3-[4-(3,5-difluorophenyl)sulfanylpiperidin-1-yl]propanoic acid

C14H17F2NO2S — CID 177337674

IUPAC3-[4-(3,5-difluorophenyl)sulfanylpiperidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCC(Sc2cc(F)cc(F)c2)CC1
InChIInChI=1S/C14H17F2NO2S/c15-10-7-11(16)9-13(8-10)20-12-1-4-17(5-2-12)6-3-14(18)19/h7-9,12H,1-6H2,(H,18,19)
InChIKeyXIDIYXPGGUGIHC-UHFFFAOYSA-N
MW301.36 g/mol
LogP3.00
Rot. Bonds5

About 3-[4-(3,5-difluorophenyl)sulfanylpiperidin-1-yl]propanoic acid

3-[4-(3,5-difluorophenyl)sulfanylpiperidin-1-yl]propanoic acid (PubChem CID 177337674) has the molecular formula C14H17F2NO2S and a molecular weight of 301.36 g/mol. Its IUPAC name is 3-[4-(3,5-difluorophenyl)sulfanylpiperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(3,5-difluorophenyl)sulfanylpiperidin-1-yl]propanoic acid
PubChem CID177337674
Molecular FormulaC14H17F2NO2S
Molecular Weight301.36 g/mol
Exact Mass301.09
IUPAC Name3-[4-(3,5-difluorophenyl)sulfanylpiperidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCC(Sc2cc(F)cc(F)c2)CC1
InChIInChI=1S/C14H17F2NO2S/c15-10-7-11(16)9-13(8-10)20-12-1-4-17(5-2-12)6-3-14(18)19/h7-9,12H,1-6H2,(H,18,19)
InChIKeyXIDIYXPGGUGIHC-UHFFFAOYSA-N
XLogP3.00
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-Fluorophenyl)sulfanylpiperidine-1-carboxylic acid
CID 10637346
3-(4-Fluorophenyl)sulfanylpiperidine-1-carboxylic acid
CID 68915030
2-[1-[2-(3,5-Difluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid
CID 141033579
1-[2-(2,5-Difluorophenyl)sulfanylethyl]piperidine-3-carboxylic acid
CID 153726904
2-(4-Fluorophenyl)sulfanylpiperidine-1-carboxylic acid
CID 155023933
4-Phenylsulfanylpiperidine;2,2,2-trifluoroacetic acid
CID 161440563
Methyl 3-[4-(3,5-difluorophenyl)sulfanylpiperidin-1-yl]propanoate
CID 177337480
4-(3-Fluorophenyl)sulfanylpiperidine-1-carboxylic acid
CID 10565539
2-Phenylsulfanyl-3-piperidin-1-ium-1-ylpropanoic acid;2,2,2-trifluoroacetate
CID 10926977
1-[2-(4-Fluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid
CID 43385816
1-[2-(4-Fluorophenyl)sulfanylethyl]piperidine-3-carboxylic acid
CID 43385920
3-(4-Fluorophenyl)sulfanyl-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43393909

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,5-difluorophenyl)sulfanylpiperidin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(3,5-difluorophenyl)sulfanylpiperidin-1-yl]propanoic acid (CID 177337674) is 3-[4-(3,5-difluorophenyl)sulfanylpiperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(3,5-difluorophenyl)sulfanylpiperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(3,5-difluorophenyl)sulfanylpiperidin-1-yl]propanoic acid is O=C(O)CCN1CCC(Sc2cc(F)cc(F)c2)CC1.
What is the InChIKey of 3-[4-(3,5-difluorophenyl)sulfanylpiperidin-1-yl]propanoic acid?
The InChIKey is XIDIYXPGGUGIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO2S/c15-10-7-11(16)9-13(8-10)20-12-1-4-17(5-2-12)6-3-14(18)19/h7-9,12H,1-6H2,(H,18,19).
What are the key properties of 3-[4-(3,5-difluorophenyl)sulfanylpiperidin-1-yl]propanoic acid?
3-[4-(3,5-difluorophenyl)sulfanylpiperidin-1-yl]propanoic acid has a molecular weight of 301.36 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,5-difluorophenyl)sulfanylpiperidin-1-yl]propanoic acid is sourced from PubChem (CID 177337674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).