(3R,4S)-4-(4-fluorophenyl)-3-(methylsulfonylmethyl)piperidine

C13H18FNO2S — CID 70209672

IUPAC(3R,4S)-4-(4-fluorophenyl)-3-(methylsulfonylmethyl)piperidine
SMILESCS(=O)(=O)C[C@H]1CNCC[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C13H18FNO2S/c1-18(16,17)9-11-8-15-7-6-13(11)10-2-4-12(14)5-3-10/h2-5,11,13,15H,6-9H2,1H3/t11-,13-/m1/s1
InChIKeyQMXITQDKLKMLEZ-DGCLKSJQSA-N
MW271.36 g/mol
LogP1.56
Rot. Bonds3

About (3R,4S)-4-(4-fluorophenyl)-3-(methylsulfonylmethyl)piperidine

(3R,4S)-4-(4-fluorophenyl)-3-(methylsulfonylmethyl)piperidine (PubChem CID 70209672) has the molecular formula C13H18FNO2S and a molecular weight of 271.36 g/mol. Its IUPAC name is (3R,4S)-4-(4-fluorophenyl)-3-(methylsulfonylmethyl)piperidine.

Molecular Properties

Compound Name(3R,4S)-4-(4-fluorophenyl)-3-(methylsulfonylmethyl)piperidine
PubChem CID70209672
Molecular FormulaC13H18FNO2S
Molecular Weight271.36 g/mol
Exact Mass271.10
IUPAC Name(3R,4S)-4-(4-fluorophenyl)-3-(methylsulfonylmethyl)piperidine
SMILESCS(=O)(=O)C[C@H]1CNCC[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C13H18FNO2S/c1-18(16,17)9-11-8-15-7-6-13(11)10-2-4-12(14)5-3-10/h2-5,11,13,15H,6-9H2,1H3/t11-,13-/m1/s1
InChIKeyQMXITQDKLKMLEZ-DGCLKSJQSA-N
XLogP1.56
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(4-fluorophenyl)-3-(methylsulfonylmethyl)piperidine?
The IUPAC name of (3R,4S)-4-(4-fluorophenyl)-3-(methylsulfonylmethyl)piperidine (CID 70209672) is (3R,4S)-4-(4-fluorophenyl)-3-(methylsulfonylmethyl)piperidine.
What is the SMILES notation for (3R,4S)-4-(4-fluorophenyl)-3-(methylsulfonylmethyl)piperidine?
The canonical SMILES for (3R,4S)-4-(4-fluorophenyl)-3-(methylsulfonylmethyl)piperidine is CS(=O)(=O)C[C@H]1CNCC[C@@H]1c1ccc(F)cc1.
What is the InChIKey of (3R,4S)-4-(4-fluorophenyl)-3-(methylsulfonylmethyl)piperidine?
The InChIKey is QMXITQDKLKMLEZ-DGCLKSJQSA-N. The full InChI is InChI=1S/C13H18FNO2S/c1-18(16,17)9-11-8-15-7-6-13(11)10-2-4-12(14)5-3-10/h2-5,11,13,15H,6-9H2,1H3/t11-,13-/m1/s1.
What are the key properties of (3R,4S)-4-(4-fluorophenyl)-3-(methylsulfonylmethyl)piperidine?
(3R,4S)-4-(4-fluorophenyl)-3-(methylsulfonylmethyl)piperidine has a molecular weight of 271.36 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(4-fluorophenyl)-3-(methylsulfonylmethyl)piperidine is sourced from PubChem (CID 70209672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).