4-[4-(4-methylsulfonylphenyl)butyl]piperidine;2,2,2-trifluoroacetic acid

C18H26F3NO4S — CID 158150885

IUPAC4-[4-(4-methylsulfonylphenyl)butyl]piperidine;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)c1ccc(CCCCC2CCNCC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25NO2S.C2HF3O2/c1-20(18,19)16-8-6-14(7-9-16)4-2-3-5-15-10-12-17-13-11-15;3-2(4,5)1(6)7/h6-9,15,17H,2-5,10-13H2,1H3;(H,6,7)
InChIKeyFVCBYMYEJLQSIU-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.44
Rot. Bonds6

About 4-[4-(4-methylsulfonylphenyl)butyl]piperidine;2,2,2-trifluoroacetic acid

4-[4-(4-methylsulfonylphenyl)butyl]piperidine;2,2,2-trifluoroacetic acid (PubChem CID 158150885) has the molecular formula C18H26F3NO4S and a molecular weight of 409.47 g/mol. Its IUPAC name is 4-[4-(4-methylsulfonylphenyl)butyl]piperidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[4-(4-methylsulfonylphenyl)butyl]piperidine;2,2,2-trifluoroacetic acid
PubChem CID158150885
Molecular FormulaC18H26F3NO4S
Molecular Weight409.47 g/mol
Exact Mass409.15
IUPAC Name4-[4-(4-methylsulfonylphenyl)butyl]piperidine;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)c1ccc(CCCCC2CCNCC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25NO2S.C2HF3O2/c1-20(18,19)16-8-6-14(7-9-16)4-2-3-5-15-10-12-17-13-11-15;3-2(4,5)1(6)7/h6-9,15,17H,2-5,10-13H2,1H3;(H,6,7)
InChIKeyFVCBYMYEJLQSIU-UHFFFAOYSA-N
XLogP3.44
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methylsulfonylphenyl)butyl]piperidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[4-(4-methylsulfonylphenyl)butyl]piperidine;2,2,2-trifluoroacetic acid (CID 158150885) is 4-[4-(4-methylsulfonylphenyl)butyl]piperidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[4-(4-methylsulfonylphenyl)butyl]piperidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[4-(4-methylsulfonylphenyl)butyl]piperidine;2,2,2-trifluoroacetic acid is CS(=O)(=O)c1ccc(CCCCC2CCNCC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[4-(4-methylsulfonylphenyl)butyl]piperidine;2,2,2-trifluoroacetic acid?
The InChIKey is FVCBYMYEJLQSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S.C2HF3O2/c1-20(18,19)16-8-6-14(7-9-16)4-2-3-5-15-10-12-17-13-11-15;3-2(4,5)1(6)7/h6-9,15,17H,2-5,10-13H2,1H3;(H,6,7).
What are the key properties of 4-[4-(4-methylsulfonylphenyl)butyl]piperidine;2,2,2-trifluoroacetic acid?
4-[4-(4-methylsulfonylphenyl)butyl]piperidine;2,2,2-trifluoroacetic acid has a molecular weight of 409.47 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylsulfonylphenyl)butyl]piperidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158150885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).