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

C11H12BrF3N2O2S — CID 118598374

IUPAC3-bromo-2-piperidin-4-ylsulfonyl-6-(trifluoromethyl)pyridine
SMILESO=S(=O)(c1nc(C(F)(F)F)ccc1Br)C1CCNCC1
InChIInChI=1S/C11H12BrF3N2O2S/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
InChIKeyCPNRDCBNFJDHBL-UHFFFAOYSA-N
MW373.19 g/mol
LogP2.39
Rot. Bonds2

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

3-bromo-2-piperidin-4-ylsulfonyl-6-(trifluoromethyl)pyridine (PubChem CID 118598374) has the molecular formula C11H12BrF3N2O2S and a molecular weight of 373.19 g/mol. Its IUPAC name is 3-bromo-2-piperidin-4-ylsulfonyl-6-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name3-bromo-2-piperidin-4-ylsulfonyl-6-(trifluoromethyl)pyridine
PubChem CID118598374
Molecular FormulaC11H12BrF3N2O2S
Molecular Weight373.19 g/mol
Exact Mass371.98
IUPAC Name3-bromo-2-piperidin-4-ylsulfonyl-6-(trifluoromethyl)pyridine
SMILESO=S(=O)(c1nc(C(F)(F)F)ccc1Br)C1CCNCC1
InChIInChI=1S/C11H12BrF3N2O2S/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
InChIKeyCPNRDCBNFJDHBL-UHFFFAOYSA-N
XLogP2.39
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.19
LogP ≤ 52.39
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?
The IUPAC name of 3-bromo-2-piperidin-4-ylsulfonyl-6-(trifluoromethyl)pyridine (CID 118598374) is 3-bromo-2-piperidin-4-ylsulfonyl-6-(trifluoromethyl)pyridine.
What is the SMILES notation for 3-bromo-2-piperidin-4-ylsulfonyl-6-(trifluoromethyl)pyridine?
The canonical SMILES for 3-bromo-2-piperidin-4-ylsulfonyl-6-(trifluoromethyl)pyridine is O=S(=O)(c1nc(C(F)(F)F)ccc1Br)C1CCNCC1.
What is the InChIKey of 3-bromo-2-piperidin-4-ylsulfonyl-6-(trifluoromethyl)pyridine?
The InChIKey is CPNRDCBNFJDHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF3N2O2S/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.
What are the key properties of 3-bromo-2-piperidin-4-ylsulfonyl-6-(trifluoromethyl)pyridine?
3-bromo-2-piperidin-4-ylsulfonyl-6-(trifluoromethyl)pyridine has a molecular weight of 373.19 g/mol, XLogP of 2.39, 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 is sourced from PubChem (CID 118598374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).