[1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]methanol

C13H15BrF3NO4S — CID 3868913

IUPAC[1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]methanol
SMILESO=S(=O)(c1ccc(Br)cc1OC(F)(F)F)N1CCCC(CO)C1
InChIInChI=1S/C13H15BrF3NO4S/c14-10-3-4-12(11(6-10)22-13(15,16)17)23(20,21)18-5-1-2-9(7-18)8-19/h3-4,6,9,19H,1-2,5,7-8H2
InChIKeyNPQUFZYJGYXTLU-UHFFFAOYSA-N
MW418.23 g/mol
LogP2.74
Rot. Bonds4

About [1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]methanol

[1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]methanol (PubChem CID 3868913) has the molecular formula C13H15BrF3NO4S and a molecular weight of 418.23 g/mol. Its IUPAC name is [1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]methanol
PubChem CID3868913
Molecular FormulaC13H15BrF3NO4S
Molecular Weight418.23 g/mol
Exact Mass416.99
IUPAC Name[1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]methanol
SMILESO=S(=O)(c1ccc(Br)cc1OC(F)(F)F)N1CCCC(CO)C1
InChIInChI=1S/C13H15BrF3NO4S/c14-10-3-4-12(11(6-10)22-13(15,16)17)23(20,21)18-5-1-2-9(7-18)8-19/h3-4,6,9,19H,1-2,5,7-8H2
InChIKeyNPQUFZYJGYXTLU-UHFFFAOYSA-N
XLogP2.74
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.23
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]methanol?
The IUPAC name of [1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]methanol (CID 3868913) is [1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]methanol.
What is the SMILES notation for [1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]methanol?
The canonical SMILES for [1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]methanol is O=S(=O)(c1ccc(Br)cc1OC(F)(F)F)N1CCCC(CO)C1.
What is the InChIKey of [1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]methanol?
The InChIKey is NPQUFZYJGYXTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3NO4S/c14-10-3-4-12(11(6-10)22-13(15,16)17)23(20,21)18-5-1-2-9(7-18)8-19/h3-4,6,9,19H,1-2,5,7-8H2.
What are the key properties of [1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]methanol?
[1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]methanol has a molecular weight of 418.23 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]methanol is sourced from PubChem (CID 3868913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).