4-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidine-1-carboxylic acid

C15H18F3NO2S — CID 162568334

IUPAC4-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidine-1-carboxylic acid
SMILESCC(Sc1cccc(C(F)(F)F)c1)C1CCN(C(=O)O)CC1
InChIInChI=1S/C15H18F3NO2S/c1-10(11-5-7-19(8-6-11)14(20)21)22-13-4-2-3-12(9-13)15(16,17)18/h2-4,9-11H,5-8H2,1H3,(H,20,21)
InChIKeyNOOCARFSSODIOY-UHFFFAOYSA-N
MW333.38 g/mol
LogP4.58
Rot. Bonds3

About 4-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidine-1-carboxylic acid

4-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidine-1-carboxylic acid (PubChem CID 162568334) has the molecular formula C15H18F3NO2S and a molecular weight of 333.38 g/mol. Its IUPAC name is 4-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidine-1-carboxylic acid
PubChem CID162568334
Molecular FormulaC15H18F3NO2S
Molecular Weight333.38 g/mol
Exact Mass333.10
IUPAC Name4-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidine-1-carboxylic acid
SMILESCC(Sc1cccc(C(F)(F)F)c1)C1CCN(C(=O)O)CC1
InChIInChI=1S/C15H18F3NO2S/c1-10(11-5-7-19(8-6-11)14(20)21)22-13-4-2-3-12(9-13)15(16,17)18/h2-4,9-11H,5-8H2,1H3,(H,20,21)
InChIKeyNOOCARFSSODIOY-UHFFFAOYSA-N
XLogP4.58
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

CID 51051547
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CID 2746770
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CID 2746771
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CID 56704804
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CID 10637346
CID 10637346
CID 10688636
CID 10688636
CID 18342565
CID 18342565
CID 18538508
CID 18538508
CID 18538725
CID 18538725
CID 18539202
CID 18539202
CID 51051546
CID 51051546
CID 57097860
CID 57097860

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidine-1-carboxylic acid (CID 162568334) is 4-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidine-1-carboxylic acid is CC(Sc1cccc(C(F)(F)F)c1)C1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidine-1-carboxylic acid?
The InChIKey is NOOCARFSSODIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2S/c1-10(11-5-7-19(8-6-11)14(20)21)22-13-4-2-3-12(9-13)15(16,17)18/h2-4,9-11H,5-8H2,1H3,(H,20,21).
What are the key properties of 4-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidine-1-carboxylic acid?
4-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidine-1-carboxylic acid has a molecular weight of 333.38 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 162568334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).