2-[(3-fluoro-4-methylsulfonylphenyl)methyl]piperidine

C13H18FNO2S — CID 117431316

IUPAC2-[(3-fluoro-4-methylsulfonylphenyl)methyl]piperidine
SMILESCS(=O)(=O)c1ccc(CC2CCCCN2)cc1F
InChIInChI=1S/C13H18FNO2S/c1-18(16,17)13-6-5-10(9-12(13)14)8-11-4-2-3-7-15-11/h5-6,9,11,15H,2-4,7-8H2,1H3
InChIKeyVZCGUHIHWHWSBM-UHFFFAOYSA-N
MW271.36 g/mol
LogP1.91
Rot. Bonds3

About 2-[(3-fluoro-4-methylsulfonylphenyl)methyl]piperidine

2-[(3-fluoro-4-methylsulfonylphenyl)methyl]piperidine (PubChem CID 117431316) has the molecular formula C13H18FNO2S and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-[(3-fluoro-4-methylsulfonylphenyl)methyl]piperidine.

Molecular Properties

Compound Name2-[(3-fluoro-4-methylsulfonylphenyl)methyl]piperidine
PubChem CID117431316
Molecular FormulaC13H18FNO2S
Molecular Weight271.36 g/mol
Exact Mass271.10
IUPAC Name2-[(3-fluoro-4-methylsulfonylphenyl)methyl]piperidine
SMILESCS(=O)(=O)c1ccc(CC2CCCCN2)cc1F
InChIInChI=1S/C13H18FNO2S/c1-18(16,17)13-6-5-10(9-12(13)14)8-11-4-2-3-7-15-11/h5-6,9,11,15H,2-4,7-8H2,1H3
InChIKeyVZCGUHIHWHWSBM-UHFFFAOYSA-N
XLogP1.91
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 ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-methyl-4-methylsulfonylphenyl)methyl]piperidine
CID 117422361
2-[(5-chloro-2-methylsulfonylphenyl)methyl]piperidine
CID 117464516
4-fluoro-5-methylsulfonyl-2-(pyrrolidin-2-ylmethyl)phenol
CID 117435690
(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidine
CID 58580794
2-[(3-fluoro-4-propan-2-yloxyphenyl)methyl]piperidine
CID 82499355
2-[(2,3-difluoro-5-methylsulfonylphenyl)methyl]piperidine
CID 117467481
2-fluoro-4-(pyrrolidin-2-ylmethyl)phenol
CID 82606233
2-fluoro-4-(pyrrolidin-2-ylmethyl)aniline
CID 84665550
2-[(3-fluoro-4,5-dimethoxyphenyl)methyl]piperidine
CID 117386331
2-[(2-methoxy-3-methylsulfonylphenyl)methyl]piperidine
CID 117455719
2-[(3-fluorophenyl)methyl]azepane
CID 62544707
2-[(3,4,5-trifluorophenyl)methyl]pyrrolidine
CID 104688006

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-4-methylsulfonylphenyl)methyl]piperidine?
The IUPAC name of 2-[(3-fluoro-4-methylsulfonylphenyl)methyl]piperidine (CID 117431316) is 2-[(3-fluoro-4-methylsulfonylphenyl)methyl]piperidine.
What is the SMILES notation for 2-[(3-fluoro-4-methylsulfonylphenyl)methyl]piperidine?
The canonical SMILES for 2-[(3-fluoro-4-methylsulfonylphenyl)methyl]piperidine is CS(=O)(=O)c1ccc(CC2CCCCN2)cc1F.
What is the InChIKey of 2-[(3-fluoro-4-methylsulfonylphenyl)methyl]piperidine?
The InChIKey is VZCGUHIHWHWSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2S/c1-18(16,17)13-6-5-10(9-12(13)14)8-11-4-2-3-7-15-11/h5-6,9,11,15H,2-4,7-8H2,1H3.
What are the key properties of 2-[(3-fluoro-4-methylsulfonylphenyl)methyl]piperidine?
2-[(3-fluoro-4-methylsulfonylphenyl)methyl]piperidine has a molecular weight of 271.36 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-4-methylsulfonylphenyl)methyl]piperidine is sourced from PubChem (CID 117431316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).