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

C13H14F3NO2S — CID 10688636

IUPAC4-[3-(trifluoromethyl)phenyl]sulfanylpiperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(Sc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C13H14F3NO2S/c14-13(15,16)9-2-1-3-11(8-9)20-10-4-6-17(7-5-10)12(18)19/h1-3,8,10H,4-7H2,(H,18,19)
InChIKeyXTYJYDWSIGULIR-UHFFFAOYSA-N
MW305.32 g/mol
LogP3.94
Rot. Bonds2

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

4-[3-(trifluoromethyl)phenyl]sulfanylpiperidine-1-carboxylic acid (PubChem CID 10688636) has the molecular formula C13H14F3NO2S and a molecular weight of 305.32 g/mol. Its IUPAC name is 4-[3-(trifluoromethyl)phenyl]sulfanylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-(trifluoromethyl)phenyl]sulfanylpiperidine-1-carboxylic acid
PubChem CID10688636
Molecular FormulaC13H14F3NO2S
Molecular Weight305.32 g/mol
Exact Mass305.07
IUPAC Name4-[3-(trifluoromethyl)phenyl]sulfanylpiperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(Sc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C13H14F3NO2S/c14-13(15,16)9-2-1-3-11(8-9)20-10-4-6-17(7-5-10)12(18)19/h1-3,8,10H,4-7H2,(H,18,19)
InChIKeyXTYJYDWSIGULIR-UHFFFAOYSA-N
XLogP3.94
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-Methylphenyl)sulfanyl-1-[4-(trifluoromethyl)piperidin-1-yl]ethanone
CID 2746770
2-[3-(Trifluoromethyl)phenyl]sulfanyl-1-[4-(trifluoromethyl)piperidin-1-yl]ethanone
CID 2746771
4-[(3-Methylphenyl)thio]-1-(3,3,3-trifluoropropyl)piperidine
CID 56704804
4-(4-Fluorophenyl)sulfanylpiperidine-1-carboxylic acid
CID 10637346
4-[(4-Fluorophenyl)sulfanylmethyl]piperidine-1-carboxylic acid
CID 18538508
Tert-butyl 4-((4-(trifluoromethyl)phenyl)thio)piperidine-1-carboxylate
CID 18539202
Tert-butyl 4-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfanylmethyl]piperidine-1-carboxylate
CID 51051546
Tert-butyl 3-(1-{[3-(trifluoromethyl)phenyl]thio}ethyl)piperidine-1-carboxylate
CID 58348257
Tert-butyl 4-(1-{[3-(trifluoromethyl)phenyl]thio}ethyl)piperidine-1-carboxylate
CID 59447278
4-(2-Trifluoromethyl-phenylsulfanyl)-piperidine-1-carboxylic acid tert-butyl ester
CID 66591335
[4-[3-(Trifluoromethyl)phenyl]sulfanylcyclohexyl]methylcarbamic acid
CID 67054668
Methyl-[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid
CID 67054670

Frequently Asked Questions

What is the IUPAC name of 4-[3-(trifluoromethyl)phenyl]sulfanylpiperidine-1-carboxylic acid?
The IUPAC name of 4-[3-(trifluoromethyl)phenyl]sulfanylpiperidine-1-carboxylic acid (CID 10688636) is 4-[3-(trifluoromethyl)phenyl]sulfanylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[3-(trifluoromethyl)phenyl]sulfanylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-[3-(trifluoromethyl)phenyl]sulfanylpiperidine-1-carboxylic acid is O=C(O)N1CCC(Sc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-[3-(trifluoromethyl)phenyl]sulfanylpiperidine-1-carboxylic acid?
The InChIKey is XTYJYDWSIGULIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO2S/c14-13(15,16)9-2-1-3-11(8-9)20-10-4-6-17(7-5-10)12(18)19/h1-3,8,10H,4-7H2,(H,18,19).
What are the key properties of 4-[3-(trifluoromethyl)phenyl]sulfanylpiperidine-1-carboxylic acid?
4-[3-(trifluoromethyl)phenyl]sulfanylpiperidine-1-carboxylic acid has a molecular weight of 305.32 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(trifluoromethyl)phenyl]sulfanylpiperidine-1-carboxylic acid is sourced from PubChem (CID 10688636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).