4-[2-(4-fluorophenyl)sulfonylethyl]piperidine;3,3,3-trifluoropropanoic acid

C16H21F4NO4S — CID 70157054

IUPAC4-[2-(4-fluorophenyl)sulfonylethyl]piperidine;3,3,3-trifluoropropanoic acid
SMILESO=C(O)CC(F)(F)F.O=S(=O)(CCC1CCNCC1)c1ccc(F)cc1
InChIInChI=1S/C13H18FNO2S.C3H3F3O2/c14-12-1-3-13(4-2-12)18(16,17)10-7-11-5-8-15-9-6-11;4-3(5,6)1-2(7)8/h1-4,11,15H,5-10H2;1H2,(H,7,8)
InChIKeyFULLZJQGQKWVFQ-UHFFFAOYSA-N
MW399.41 g/mol
LogP3.01
Rot. Bonds5

About 4-[2-(4-fluorophenyl)sulfonylethyl]piperidine;3,3,3-trifluoropropanoic acid

4-[2-(4-fluorophenyl)sulfonylethyl]piperidine;3,3,3-trifluoropropanoic acid (PubChem CID 70157054) has the molecular formula C16H21F4NO4S and a molecular weight of 399.41 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)sulfonylethyl]piperidine;3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)sulfonylethyl]piperidine;3,3,3-trifluoropropanoic acid
PubChem CID70157054
Molecular FormulaC16H21F4NO4S
Molecular Weight399.41 g/mol
Exact Mass399.11
IUPAC Name4-[2-(4-fluorophenyl)sulfonylethyl]piperidine;3,3,3-trifluoropropanoic acid
SMILESO=C(O)CC(F)(F)F.O=S(=O)(CCC1CCNCC1)c1ccc(F)cc1
InChIInChI=1S/C13H18FNO2S.C3H3F3O2/c14-12-1-3-13(4-2-12)18(16,17)10-7-11-5-8-15-9-6-11;4-3(5,6)1-2(7)8/h1-4,11,15H,5-10H2;1H2,(H,7,8)
InChIKeyFULLZJQGQKWVFQ-UHFFFAOYSA-N
XLogP3.01
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[2-(4-fluorophenyl)sulfonylethyl]piperidine;3,3,3-trifluoropropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorophenyl)sulfonylethyl]piperidine;3,3,3-trifluoropropanoic acid?
The IUPAC name of 4-[2-(4-fluorophenyl)sulfonylethyl]piperidine;3,3,3-trifluoropropanoic acid (CID 70157054) is 4-[2-(4-fluorophenyl)sulfonylethyl]piperidine;3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 4-[2-(4-fluorophenyl)sulfonylethyl]piperidine;3,3,3-trifluoropropanoic acid?
The canonical SMILES for 4-[2-(4-fluorophenyl)sulfonylethyl]piperidine;3,3,3-trifluoropropanoic acid is O=C(O)CC(F)(F)F.O=S(=O)(CCC1CCNCC1)c1ccc(F)cc1.
What is the InChIKey of 4-[2-(4-fluorophenyl)sulfonylethyl]piperidine;3,3,3-trifluoropropanoic acid?
The InChIKey is FULLZJQGQKWVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2S.C3H3F3O2/c14-12-1-3-13(4-2-12)18(16,17)10-7-11-5-8-15-9-6-11;4-3(5,6)1-2(7)8/h1-4,11,15H,5-10H2;1H2,(H,7,8).
What are the key properties of 4-[2-(4-fluorophenyl)sulfonylethyl]piperidine;3,3,3-trifluoropropanoic acid?
4-[2-(4-fluorophenyl)sulfonylethyl]piperidine;3,3,3-trifluoropropanoic acid has a molecular weight of 399.41 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)sulfonylethyl]piperidine;3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 70157054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).