1-methylsulfonyl-4-(2,2,2-trifluoro-1-methoxyethyl)piperidine

C9H16F3NO3S — CID 58450253

IUPAC1-methylsulfonyl-4-(2,2,2-trifluoro-1-methoxyethyl)piperidine
SMILESCOC(C1CCN(S(C)(=O)=O)CC1)C(F)(F)F
InChIInChI=1S/C9H16F3NO3S/c1-16-8(9(10,11)12)7-3-5-13(6-4-7)17(2,14)15/h7-8H,3-6H2,1-2H3
InChIKeyUWBNCIOFWBDREQ-UHFFFAOYSA-N
MW275.29 g/mol
LogP1.24
Rot. Bonds3

About 1-methylsulfonyl-4-(2,2,2-trifluoro-1-methoxyethyl)piperidine

1-methylsulfonyl-4-(2,2,2-trifluoro-1-methoxyethyl)piperidine (PubChem CID 58450253) has the molecular formula C9H16F3NO3S and a molecular weight of 275.29 g/mol. Its IUPAC name is 1-methylsulfonyl-4-(2,2,2-trifluoro-1-methoxyethyl)piperidine.

Molecular Properties

Compound Name1-methylsulfonyl-4-(2,2,2-trifluoro-1-methoxyethyl)piperidine
PubChem CID58450253
Molecular FormulaC9H16F3NO3S
Molecular Weight275.29 g/mol
Exact Mass275.08
IUPAC Name1-methylsulfonyl-4-(2,2,2-trifluoro-1-methoxyethyl)piperidine
SMILESCOC(C1CCN(S(C)(=O)=O)CC1)C(F)(F)F
InChIInChI=1S/C9H16F3NO3S/c1-16-8(9(10,11)12)7-3-5-13(6-4-7)17(2,14)15/h7-8H,3-6H2,1-2H3
InChIKeyUWBNCIOFWBDREQ-UHFFFAOYSA-N
XLogP1.24
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-4-(2,2,2-trifluoro-1-methoxyethyl)piperidine?
The IUPAC name of 1-methylsulfonyl-4-(2,2,2-trifluoro-1-methoxyethyl)piperidine (CID 58450253) is 1-methylsulfonyl-4-(2,2,2-trifluoro-1-methoxyethyl)piperidine.
What is the SMILES notation for 1-methylsulfonyl-4-(2,2,2-trifluoro-1-methoxyethyl)piperidine?
The canonical SMILES for 1-methylsulfonyl-4-(2,2,2-trifluoro-1-methoxyethyl)piperidine is COC(C1CCN(S(C)(=O)=O)CC1)C(F)(F)F.
What is the InChIKey of 1-methylsulfonyl-4-(2,2,2-trifluoro-1-methoxyethyl)piperidine?
The InChIKey is UWBNCIOFWBDREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO3S/c1-16-8(9(10,11)12)7-3-5-13(6-4-7)17(2,14)15/h7-8H,3-6H2,1-2H3.
What are the key properties of 1-methylsulfonyl-4-(2,2,2-trifluoro-1-methoxyethyl)piperidine?
1-methylsulfonyl-4-(2,2,2-trifluoro-1-methoxyethyl)piperidine has a molecular weight of 275.29 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-4-(2,2,2-trifluoro-1-methoxyethyl)piperidine is sourced from PubChem (CID 58450253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).