3-fluoro-2-methylsulfonyl-4-(piperidin-2-ylmethyl)phenol

C13H18FNO3S — CID 117463664

IUPAC3-fluoro-2-methylsulfonyl-4-(piperidin-2-ylmethyl)phenol
SMILESCS(=O)(=O)c1c(O)ccc(CC2CCCCN2)c1F
InChIInChI=1S/C13H18FNO3S/c1-19(17,18)13-11(16)6-5-9(12(13)14)8-10-4-2-3-7-15-10/h5-6,10,15-16H,2-4,7-8H2,1H3
InChIKeyBXEKARFCGPQENS-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.62
Rot. Bonds3

About 3-fluoro-2-methylsulfonyl-4-(piperidin-2-ylmethyl)phenol

3-fluoro-2-methylsulfonyl-4-(piperidin-2-ylmethyl)phenol (PubChem CID 117463664) has the molecular formula C13H18FNO3S and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-fluoro-2-methylsulfonyl-4-(piperidin-2-ylmethyl)phenol.

Molecular Properties

Compound Name3-fluoro-2-methylsulfonyl-4-(piperidin-2-ylmethyl)phenol
PubChem CID117463664
Molecular FormulaC13H18FNO3S
Molecular Weight287.36 g/mol
Exact Mass287.10
IUPAC Name3-fluoro-2-methylsulfonyl-4-(piperidin-2-ylmethyl)phenol
SMILESCS(=O)(=O)c1c(O)ccc(CC2CCCCN2)c1F
InChIInChI=1S/C13H18FNO3S/c1-19(17,18)13-11(16)6-5-9(12(13)14)8-10-4-2-3-7-15-10/h5-6,10,15-16H,2-4,7-8H2,1H3
InChIKeyBXEKARFCGPQENS-UHFFFAOYSA-N
XLogP1.62
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-difluoro-4-(piperidin-2-ylmethyl)phenol
CID 117326852
2-fluoro-4-(piperidin-2-ylmethyl)benzene-1,3-diol
CID 117323641
4-fluoro-5-methylsulfonyl-2-(pyrrolidin-2-ylmethyl)phenol
CID 117435690
4-fluoro-3-methyl-2-(piperidin-2-ylmethyl)phenol
CID 117320371
2-[(2,3-difluoro-5-methylsulfonylphenyl)methyl]piperidine
CID 117467481
2-[(2,3-difluoro-4-methylphenyl)methyl]pyrrolidine
CID 117301581
2-[(3-methoxy-2-methylsulfonylphenyl)methyl]piperidine
CID 117455721
4-fluoro-2-(pyrrolidin-2-ylmethyl)phenol
CID 82606248
2-[(2,4-difluoro-3-methoxyphenyl)methyl]piperidine
CID 117355168
2-[(3,6-dimethoxy-2-methylsulfonylphenyl)methyl]piperidine
CID 117498779
2-[(3-fluoro-4-methylsulfonylphenyl)methyl]piperidine
CID 117431316
4-fluoro-5-methyl-2-(piperidin-2-ylmethyl)phenol
CID 117320372

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-methylsulfonyl-4-(piperidin-2-ylmethyl)phenol?
The IUPAC name of 3-fluoro-2-methylsulfonyl-4-(piperidin-2-ylmethyl)phenol (CID 117463664) is 3-fluoro-2-methylsulfonyl-4-(piperidin-2-ylmethyl)phenol.
What is the SMILES notation for 3-fluoro-2-methylsulfonyl-4-(piperidin-2-ylmethyl)phenol?
The canonical SMILES for 3-fluoro-2-methylsulfonyl-4-(piperidin-2-ylmethyl)phenol is CS(=O)(=O)c1c(O)ccc(CC2CCCCN2)c1F.
What is the InChIKey of 3-fluoro-2-methylsulfonyl-4-(piperidin-2-ylmethyl)phenol?
The InChIKey is BXEKARFCGPQENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3S/c1-19(17,18)13-11(16)6-5-9(12(13)14)8-10-4-2-3-7-15-10/h5-6,10,15-16H,2-4,7-8H2,1H3.
What are the key properties of 3-fluoro-2-methylsulfonyl-4-(piperidin-2-ylmethyl)phenol?
3-fluoro-2-methylsulfonyl-4-(piperidin-2-ylmethyl)phenol has a molecular weight of 287.36 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-methylsulfonyl-4-(piperidin-2-ylmethyl)phenol is sourced from PubChem (CID 117463664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).