3-bromo-2-piperidin-4-ylsulfonyl-6-(trifluoromethyl)pyridine;hydrochloride

C11H13BrClF3N2O2S — CID 118598373

IUPAC3-bromo-2-piperidin-4-ylsulfonyl-6-(trifluoromethyl)pyridine;hydrochloride
SMILESCl.O=S(=O)(c1nc(C(F)(F)F)ccc1Br)C1CCNCC1
InChIInChI=1S/C11H12BrF3N2O2S.ClH/c12-8-1-2-9(11(13,14)15)17-10(8)20(18,19)7-3-5-16-6-4-7;/h1-2,7,16H,3-6H2;1H
InChIKeyDWBHWHHRLYPEMT-UHFFFAOYSA-N
MW409.66 g/mol
LogP2.81
Rot. Bonds2

About 3-bromo-2-piperidin-4-ylsulfonyl-6-(trifluoromethyl)pyridine;hydrochloride

3-bromo-2-piperidin-4-ylsulfonyl-6-(trifluoromethyl)pyridine;hydrochloride (PubChem CID 118598373) has the molecular formula C11H13BrClF3N2O2S and a molecular weight of 409.66 g/mol. Its IUPAC name is 3-bromo-2-piperidin-4-ylsulfonyl-6-(trifluoromethyl)pyridine;hydrochloride.

Molecular Properties

Compound Name3-bromo-2-piperidin-4-ylsulfonyl-6-(trifluoromethyl)pyridine;hydrochloride
PubChem CID118598373
Molecular FormulaC11H13BrClF3N2O2S
Molecular Weight409.66 g/mol
Exact Mass407.95
IUPAC Name3-bromo-2-piperidin-4-ylsulfonyl-6-(trifluoromethyl)pyridine;hydrochloride
SMILESCl.O=S(=O)(c1nc(C(F)(F)F)ccc1Br)C1CCNCC1
InChIInChI=1S/C11H12BrF3N2O2S.ClH/c12-8-1-2-9(11(13,14)15)17-10(8)20(18,19)7-3-5-16-6-4-7;/h1-2,7,16H,3-6H2;1H
InChIKeyDWBHWHHRLYPEMT-UHFFFAOYSA-N
XLogP2.81
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.66
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-piperidin-4-ylsulfonyl-6-(trifluoromethyl)pyridine;hydrochloride?
The IUPAC name of 3-bromo-2-piperidin-4-ylsulfonyl-6-(trifluoromethyl)pyridine;hydrochloride (CID 118598373) is 3-bromo-2-piperidin-4-ylsulfonyl-6-(trifluoromethyl)pyridine;hydrochloride.
What is the SMILES notation for 3-bromo-2-piperidin-4-ylsulfonyl-6-(trifluoromethyl)pyridine;hydrochloride?
The canonical SMILES for 3-bromo-2-piperidin-4-ylsulfonyl-6-(trifluoromethyl)pyridine;hydrochloride is Cl.O=S(=O)(c1nc(C(F)(F)F)ccc1Br)C1CCNCC1.
What is the InChIKey of 3-bromo-2-piperidin-4-ylsulfonyl-6-(trifluoromethyl)pyridine;hydrochloride?
The InChIKey is DWBHWHHRLYPEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF3N2O2S.ClH/c12-8-1-2-9(11(13,14)15)17-10(8)20(18,19)7-3-5-16-6-4-7;/h1-2,7,16H,3-6H2;1H.
What are the key properties of 3-bromo-2-piperidin-4-ylsulfonyl-6-(trifluoromethyl)pyridine;hydrochloride?
3-bromo-2-piperidin-4-ylsulfonyl-6-(trifluoromethyl)pyridine;hydrochloride has a molecular weight of 409.66 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-piperidin-4-ylsulfonyl-6-(trifluoromethyl)pyridine;hydrochloride is sourced from PubChem (CID 118598373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).