4-phenylsulfanylpiperidine;2,2,2-trifluoroacetic acid

C13H16F3NO2S — CID 161440563

IUPAC4-phenylsulfanylpiperidine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(SC2CCNCC2)cc1
InChIInChI=1S/C11H15NS.C2HF3O2/c1-2-4-10(5-3-1)13-11-6-8-12-9-7-11;3-2(4,5)1(6)7/h1-5,11-12H,6-9H2;(H,6,7)
InChIKeyVZFGWCFHDGNYHT-UHFFFAOYSA-N
MW307.34 g/mol
LogP3.16
Rot. Bonds2

About 4-phenylsulfanylpiperidine;2,2,2-trifluoroacetic acid

4-phenylsulfanylpiperidine;2,2,2-trifluoroacetic acid (PubChem CID 161440563) has the molecular formula C13H16F3NO2S and a molecular weight of 307.34 g/mol. Its IUPAC name is 4-phenylsulfanylpiperidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-phenylsulfanylpiperidine;2,2,2-trifluoroacetic acid
PubChem CID161440563
Molecular FormulaC13H16F3NO2S
Molecular Weight307.34 g/mol
Exact Mass307.09
IUPAC Name4-phenylsulfanylpiperidine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(SC2CCNCC2)cc1
InChIInChI=1S/C11H15NS.C2HF3O2/c1-2-4-10(5-3-1)13-11-6-8-12-9-7-11;3-2(4,5)1(6)7/h1-5,11-12H,6-9H2;(H,6,7)
InChIKeyVZFGWCFHDGNYHT-UHFFFAOYSA-N
XLogP3.16
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(4-Fluorophenyl)sulfanylethylamino]acetic acid
CID 43465874
4-(4-Fluorophenyl)sulfinylpiperidine;2,2,2-trifluoroacetic acid
CID 11544657
3-(Phenylsulfanylmethyl)pyrrolidine;2,2,2-trifluoroacetic acid
CID 23184280
N-methyl-4-(phenylsulfanylmethyl)cyclohexan-1-amine;2,2,2-trifluoroacetic acid
CID 67718584
4-[2-(4-Fluorophenyl)sulfonylethyl]piperidine;2,2,2-trifluoroacetic acid
CID 69558258
4-[2-(4-Fluorophenyl)sulfonylethyl]piperidine;3,3,3-trifluoropropanoic acid
CID 70157054
4-Benzylsulfanylpiperidine;2,2,2-trifluoroacetic acid
CID 160568849
3-[4-(3,5-Difluorophenyl)sulfanylpiperidin-1-yl]propanoic acid
CID 177337674
2-Phenylsulfanyl-3-piperidin-1-ium-1-ylpropanoic acid;2,2,2-trifluoroacetate
CID 10926977
2-[2-(2-Fluorophenyl)sulfanylethylamino]acetic acid
CID 43466120
3-[2-(4-Fluorophenyl)sulfanylethylamino]propanoic acid
CID 43466393
3-[2-(2-Fluorophenyl)sulfanylethylamino]propanoic acid
CID 43466638

Frequently Asked Questions

What is the IUPAC name of 4-phenylsulfanylpiperidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-phenylsulfanylpiperidine;2,2,2-trifluoroacetic acid (CID 161440563) is 4-phenylsulfanylpiperidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-phenylsulfanylpiperidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-phenylsulfanylpiperidine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(SC2CCNCC2)cc1.
What is the InChIKey of 4-phenylsulfanylpiperidine;2,2,2-trifluoroacetic acid?
The InChIKey is VZFGWCFHDGNYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NS.C2HF3O2/c1-2-4-10(5-3-1)13-11-6-8-12-9-7-11;3-2(4,5)1(6)7/h1-5,11-12H,6-9H2;(H,6,7).
What are the key properties of 4-phenylsulfanylpiperidine;2,2,2-trifluoroacetic acid?
4-phenylsulfanylpiperidine;2,2,2-trifluoroacetic acid has a molecular weight of 307.34 g/mol, XLogP of 3.16, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylsulfanylpiperidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161440563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).