2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfonylmorpholine

C13H16F3NO3S — CID 2818577

IUPAC2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfonylmorpholine
SMILESCC1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC(C)O1
InChIInChI=1S/C13H16F3NO3S/c1-9-7-17(8-10(2)20-9)21(18,19)12-5-3-4-11(6-12)13(14,15)16/h3-6,9-10H,7-8H2,1-2H3
InChIKeyBAAIHOASGSSDQN-UHFFFAOYSA-N
MW323.34 g/mol
LogP2.50
Rot. Bonds2

About 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfonylmorpholine

2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfonylmorpholine (PubChem CID 2818577) has the molecular formula C13H16F3NO3S and a molecular weight of 323.34 g/mol. Its IUPAC name is 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfonylmorpholine.

Molecular Properties

Compound Name2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfonylmorpholine
PubChem CID2818577
Molecular FormulaC13H16F3NO3S
Molecular Weight323.34 g/mol
Exact Mass323.08
IUPAC Name2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfonylmorpholine
SMILESCC1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC(C)O1
InChIInChI=1S/C13H16F3NO3S/c1-9-7-17(8-10(2)20-9)21(18,19)12-5-3-4-11(6-12)13(14,15)16/h3-6,9-10H,7-8H2,1-2H3
InChIKeyBAAIHOASGSSDQN-UHFFFAOYSA-N
XLogP2.50
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfonylmorpholine?
The IUPAC name of 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfonylmorpholine (CID 2818577) is 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfonylmorpholine.
What is the SMILES notation for 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfonylmorpholine?
The canonical SMILES for 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfonylmorpholine is CC1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC(C)O1.
What is the InChIKey of 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfonylmorpholine?
The InChIKey is BAAIHOASGSSDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO3S/c1-9-7-17(8-10(2)20-9)21(18,19)12-5-3-4-11(6-12)13(14,15)16/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfonylmorpholine?
2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfonylmorpholine has a molecular weight of 323.34 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfonylmorpholine is sourced from PubChem (CID 2818577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).