4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-1,4-thiazinane 1,1-dioxide

C12H21F3N2O2S — CID 86794901

IUPAC4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(C2CCN(CCC(F)(F)F)CC2)CC1
InChIInChI=1S/C12H21F3N2O2S/c13-12(14,15)3-6-16-4-1-11(2-5-16)17-7-9-20(18,19)10-8-17/h11H,1-10H2
InChIKeyDCWBQYYLGNJLMH-UHFFFAOYSA-N
MW314.37 g/mol
LogP1.13
Rot. Bonds3

About 4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-1,4-thiazinane 1,1-dioxide

4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-1,4-thiazinane 1,1-dioxide (PubChem CID 86794901) has the molecular formula C12H21F3N2O2S and a molecular weight of 314.37 g/mol. Its IUPAC name is 4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-1,4-thiazinane 1,1-dioxide
PubChem CID86794901
Molecular FormulaC12H21F3N2O2S
Molecular Weight314.37 g/mol
Exact Mass314.13
IUPAC Name4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(C2CCN(CCC(F)(F)F)CC2)CC1
InChIInChI=1S/C12H21F3N2O2S/c13-12(14,15)3-6-16-4-1-11(2-5-16)17-7-9-20(18,19)10-8-17/h11H,1-10H2
InChIKeyDCWBQYYLGNJLMH-UHFFFAOYSA-N
XLogP1.13
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-1,4-thiazinane 1,1-dioxide (CID 86794901) is 4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-1,4-thiazinane 1,1-dioxide is O=S1(=O)CCN(C2CCN(CCC(F)(F)F)CC2)CC1.
What is the InChIKey of 4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is DCWBQYYLGNJLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O2S/c13-12(14,15)3-6-16-4-1-11(2-5-16)17-7-9-20(18,19)10-8-17/h11H,1-10H2.
What are the key properties of 4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-1,4-thiazinane 1,1-dioxide?
4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 314.37 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 86794901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).