1-(1,1-dioxothian-4-yl)-N-methyl-4-(trifluoromethyl)piperidin-4-amine

C12H21F3N2O2S — CID 170587372

IUPAC1-(1,1-dioxothian-4-yl)-N-methyl-4-(trifluoromethyl)piperidin-4-amine
SMILESCNC1(C(F)(F)F)CCN(C2CCS(=O)(=O)CC2)CC1
InChIInChI=1S/C12H21F3N2O2S/c1-16-11(12(13,14)15)4-6-17(7-5-11)10-2-8-20(18,19)9-3-10/h10,16H,2-9H2,1H3
InChIKeyMLPOQHWKRQRIIT-UHFFFAOYSA-N
MW314.37 g/mol
LogP1.18
Rot. Bonds2

About 1-(1,1-dioxothian-4-yl)-N-methyl-4-(trifluoromethyl)piperidin-4-amine

1-(1,1-dioxothian-4-yl)-N-methyl-4-(trifluoromethyl)piperidin-4-amine (PubChem CID 170587372) has the molecular formula C12H21F3N2O2S and a molecular weight of 314.37 g/mol. Its IUPAC name is 1-(1,1-dioxothian-4-yl)-N-methyl-4-(trifluoromethyl)piperidin-4-amine.

Molecular Properties

Compound Name1-(1,1-dioxothian-4-yl)-N-methyl-4-(trifluoromethyl)piperidin-4-amine
PubChem CID170587372
Molecular FormulaC12H21F3N2O2S
Molecular Weight314.37 g/mol
Exact Mass314.13
IUPAC Name1-(1,1-dioxothian-4-yl)-N-methyl-4-(trifluoromethyl)piperidin-4-amine
SMILESCNC1(C(F)(F)F)CCN(C2CCS(=O)(=O)CC2)CC1
InChIInChI=1S/C12H21F3N2O2S/c1-16-11(12(13,14)15)4-6-17(7-5-11)10-2-8-20(18,19)9-3-10/h10,16H,2-9H2,1H3
InChIKeyMLPOQHWKRQRIIT-UHFFFAOYSA-N
XLogP1.18
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-4-yl)-N-methyl-4-(trifluoromethyl)piperidin-4-amine?
The IUPAC name of 1-(1,1-dioxothian-4-yl)-N-methyl-4-(trifluoromethyl)piperidin-4-amine (CID 170587372) is 1-(1,1-dioxothian-4-yl)-N-methyl-4-(trifluoromethyl)piperidin-4-amine.
What is the SMILES notation for 1-(1,1-dioxothian-4-yl)-N-methyl-4-(trifluoromethyl)piperidin-4-amine?
The canonical SMILES for 1-(1,1-dioxothian-4-yl)-N-methyl-4-(trifluoromethyl)piperidin-4-amine is CNC1(C(F)(F)F)CCN(C2CCS(=O)(=O)CC2)CC1.
What is the InChIKey of 1-(1,1-dioxothian-4-yl)-N-methyl-4-(trifluoromethyl)piperidin-4-amine?
The InChIKey is MLPOQHWKRQRIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O2S/c1-16-11(12(13,14)15)4-6-17(7-5-11)10-2-8-20(18,19)9-3-10/h10,16H,2-9H2,1H3.
What are the key properties of 1-(1,1-dioxothian-4-yl)-N-methyl-4-(trifluoromethyl)piperidin-4-amine?
1-(1,1-dioxothian-4-yl)-N-methyl-4-(trifluoromethyl)piperidin-4-amine has a molecular weight of 314.37 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothian-4-yl)-N-methyl-4-(trifluoromethyl)piperidin-4-amine is sourced from PubChem (CID 170587372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).