2-tert-butyl-3-methylsulfonyl-5-(trifluoromethoxy)pyridine

C11H14F3NO3S — CID 171456693

IUPAC2-tert-butyl-3-methylsulfonyl-5-(trifluoromethoxy)pyridine
SMILESCC(C)(C)c1ncc(OC(F)(F)F)cc1S(C)(=O)=O
InChIInChI=1S/C11H14F3NO3S/c1-10(2,3)9-8(19(4,16)17)5-7(6-15-9)18-11(12,13)14/h5-6H,1-4H3
InChIKeyGXIFSEGXIMFESJ-UHFFFAOYSA-N
MW297.30 g/mol
LogP2.68
Rot. Bonds2

About 2-tert-butyl-3-methylsulfonyl-5-(trifluoromethoxy)pyridine

2-tert-butyl-3-methylsulfonyl-5-(trifluoromethoxy)pyridine (PubChem CID 171456693) has the molecular formula C11H14F3NO3S and a molecular weight of 297.30 g/mol. Its IUPAC name is 2-tert-butyl-3-methylsulfonyl-5-(trifluoromethoxy)pyridine.

Molecular Properties

Compound Name2-tert-butyl-3-methylsulfonyl-5-(trifluoromethoxy)pyridine
PubChem CID171456693
Molecular FormulaC11H14F3NO3S
Molecular Weight297.30 g/mol
Exact Mass297.06
IUPAC Name2-tert-butyl-3-methylsulfonyl-5-(trifluoromethoxy)pyridine
SMILESCC(C)(C)c1ncc(OC(F)(F)F)cc1S(C)(=O)=O
InChIInChI=1S/C11H14F3NO3S/c1-10(2,3)9-8(19(4,16)17)5-7(6-15-9)18-11(12,13)14/h5-6H,1-4H3
InChIKeyGXIFSEGXIMFESJ-UHFFFAOYSA-N
XLogP2.68
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-methylsulfonyl-5-(trifluoromethoxy)pyridine?
The IUPAC name of 2-tert-butyl-3-methylsulfonyl-5-(trifluoromethoxy)pyridine (CID 171456693) is 2-tert-butyl-3-methylsulfonyl-5-(trifluoromethoxy)pyridine.
What is the SMILES notation for 2-tert-butyl-3-methylsulfonyl-5-(trifluoromethoxy)pyridine?
The canonical SMILES for 2-tert-butyl-3-methylsulfonyl-5-(trifluoromethoxy)pyridine is CC(C)(C)c1ncc(OC(F)(F)F)cc1S(C)(=O)=O.
What is the InChIKey of 2-tert-butyl-3-methylsulfonyl-5-(trifluoromethoxy)pyridine?
The InChIKey is GXIFSEGXIMFESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO3S/c1-10(2,3)9-8(19(4,16)17)5-7(6-15-9)18-11(12,13)14/h5-6H,1-4H3.
What are the key properties of 2-tert-butyl-3-methylsulfonyl-5-(trifluoromethoxy)pyridine?
2-tert-butyl-3-methylsulfonyl-5-(trifluoromethoxy)pyridine has a molecular weight of 297.30 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-methylsulfonyl-5-(trifluoromethoxy)pyridine is sourced from PubChem (CID 171456693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).