4-[(2,5-difluoro-3-methylsulfonylphenyl)methyl]piperidine

C13H17F2NO2S — CID 117467494

IUPAC4-[(2,5-difluoro-3-methylsulfonylphenyl)methyl]piperidine
SMILESCS(=O)(=O)c1cc(F)cc(CC2CCNCC2)c1F
InChIInChI=1S/C13H17F2NO2S/c1-19(17,18)12-8-11(14)7-10(13(12)15)6-9-2-4-16-5-3-9/h7-9,16H,2-6H2,1H3
InChIKeyMFUXVWJSJACUCE-UHFFFAOYSA-N
MW289.35 g/mol
LogP1.91
Rot. Bonds3

About 4-[(2,5-difluoro-3-methylsulfonylphenyl)methyl]piperidine

4-[(2,5-difluoro-3-methylsulfonylphenyl)methyl]piperidine (PubChem CID 117467494) has the molecular formula C13H17F2NO2S and a molecular weight of 289.35 g/mol. Its IUPAC name is 4-[(2,5-difluoro-3-methylsulfonylphenyl)methyl]piperidine.

Molecular Properties

Compound Name4-[(2,5-difluoro-3-methylsulfonylphenyl)methyl]piperidine
PubChem CID117467494
Molecular FormulaC13H17F2NO2S
Molecular Weight289.35 g/mol
Exact Mass289.09
IUPAC Name4-[(2,5-difluoro-3-methylsulfonylphenyl)methyl]piperidine
SMILESCS(=O)(=O)c1cc(F)cc(CC2CCNCC2)c1F
InChIInChI=1S/C13H17F2NO2S/c1-19(17,18)12-8-11(14)7-10(13(12)15)6-9-2-4-16-5-3-9/h7-9,16H,2-6H2,1H3
InChIKeyMFUXVWJSJACUCE-UHFFFAOYSA-N
XLogP1.91
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-difluoro-3-methylsulfonyl-6-(piperidin-4-ylmethyl)phenol
CID 117490642
3-[(5-fluoro-2-methoxy-3-methylsulfonylphenyl)methyl]piperidine
CID 117485588
4-[(2-fluoro-4-methoxy-3-methylsulfonylphenyl)methyl]piperidine
CID 117485597
4-fluoro-2-methyl-6-(piperidin-4-ylmethyl)phenol
CID 84789132
4-[(5-fluoro-2,3-dimethoxyphenyl)methyl]piperidine
CID 117386378
4-[(2,3,4,5-tetrafluorophenyl)methyl]piperidine
CID 117117923
4-[(2,3-difluoro-5-methylphenyl)methyl]piperidine
CID 117323666
4-[(3-methyl-4-methylsulfonylphenyl)methyl]piperidine
CID 117422375
4-fluoro-3-methyl-5-(piperidin-4-ylmethyl)phenol
CID 117320386
4-[(2,4,5-trifluoro-3-methoxyphenyl)methyl]piperidine
CID 117117929
1-(2,5-difluoro-3-methylsulfonylphenyl)propan-2-ol
CID 117378627
2-methylsulfonyl-3-(piperidin-4-ylmethyl)phenol
CID 117426876

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-difluoro-3-methylsulfonylphenyl)methyl]piperidine?
The IUPAC name of 4-[(2,5-difluoro-3-methylsulfonylphenyl)methyl]piperidine (CID 117467494) is 4-[(2,5-difluoro-3-methylsulfonylphenyl)methyl]piperidine.
What is the SMILES notation for 4-[(2,5-difluoro-3-methylsulfonylphenyl)methyl]piperidine?
The canonical SMILES for 4-[(2,5-difluoro-3-methylsulfonylphenyl)methyl]piperidine is CS(=O)(=O)c1cc(F)cc(CC2CCNCC2)c1F.
What is the InChIKey of 4-[(2,5-difluoro-3-methylsulfonylphenyl)methyl]piperidine?
The InChIKey is MFUXVWJSJACUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2S/c1-19(17,18)12-8-11(14)7-10(13(12)15)6-9-2-4-16-5-3-9/h7-9,16H,2-6H2,1H3.
What are the key properties of 4-[(2,5-difluoro-3-methylsulfonylphenyl)methyl]piperidine?
4-[(2,5-difluoro-3-methylsulfonylphenyl)methyl]piperidine has a molecular weight of 289.35 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 4-[(2,5-difluoro-3-methylsulfonylphenyl)methyl]piperidine is sourced from PubChem (CID 117467494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).