1-(piperidin-2-ylmethylsulfonyl)-4-(2,2,2-trifluoroethyl)piperazine

C12H22F3N3O2S — CID 62970740

IUPAC1-(piperidin-2-ylmethylsulfonyl)-4-(2,2,2-trifluoroethyl)piperazine
SMILESO=S(=O)(CC1CCCCN1)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H22F3N3O2S/c13-12(14,15)10-17-5-7-18(8-6-17)21(19,20)9-11-3-1-2-4-16-11/h11,16H,1-10H2
InChIKeyLCBSUSFEDLWVLH-UHFFFAOYSA-N
MW329.39 g/mol
LogP0.64
Rot. Bonds4

About 1-(piperidin-2-ylmethylsulfonyl)-4-(2,2,2-trifluoroethyl)piperazine

1-(piperidin-2-ylmethylsulfonyl)-4-(2,2,2-trifluoroethyl)piperazine (PubChem CID 62970740) has the molecular formula C12H22F3N3O2S and a molecular weight of 329.39 g/mol. Its IUPAC name is 1-(piperidin-2-ylmethylsulfonyl)-4-(2,2,2-trifluoroethyl)piperazine.

Molecular Properties

Compound Name1-(piperidin-2-ylmethylsulfonyl)-4-(2,2,2-trifluoroethyl)piperazine
PubChem CID62970740
Molecular FormulaC12H22F3N3O2S
Molecular Weight329.39 g/mol
Exact Mass329.14
IUPAC Name1-(piperidin-2-ylmethylsulfonyl)-4-(2,2,2-trifluoroethyl)piperazine
SMILESO=S(=O)(CC1CCCCN1)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H22F3N3O2S/c13-12(14,15)10-17-5-7-18(8-6-17)21(19,20)9-11-3-1-2-4-16-11/h11,16H,1-10H2
InChIKeyLCBSUSFEDLWVLH-UHFFFAOYSA-N
XLogP0.64
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Piperidin-3-yl)-1lambda6,2-thiazinane-1,1-dione
CID 83821944
4,4,4-trifluoro-N-(2-methylpiperidin-4-yl)butane-1-sulfonamide
CID 113902909
2,2,2-trifluoro-N-(3-piperidyl)ethanesulfonamide
CID 89928251
4-(1,1-Dioxo-1,4-thiazinan-4-yl)-5-fluoropiperidin-3-amine
CID 123302264
1-(3-amino-5-fluoropiperidin-4-yl)-N,N-dimethylpiperidine-4-sulfonamide
CID 123725074
1-(3-amino-5-fluoro-2-hexylpiperidin-4-yl)-N,N-dimethylpiperidine-4-sulfonamide
CID 134321932
3-(1,1-Difluoroethyl)-1-ethylsulfonylpiperazine
CID 137536927
cyclohexanamine;1,1,1-trifluoro-N-piperidin-3-ylmethanesulfonamide
CID 158178974
2-[(3R)-5,5-difluoropiperidin-3-yl]-5-methyl-1,2-thiazolidine 1,1-dioxide
CID 171523782
2-(5,5-Difluoropiperidin-3-yl)-5-methyl-1,2-thiazolidine 1,1-dioxide
CID 171523824
2-[(3R)-5,5-difluoropiperidin-3-yl]thiazinane 1,1-dioxide
CID 171523827
(5R)-2-[(3R)-5,5-difluoropiperidin-3-yl]-5-methyl-1,2-thiazolidine 1,1-dioxide
CID 171523858

Frequently Asked Questions

What is the IUPAC name of 1-(piperidin-2-ylmethylsulfonyl)-4-(2,2,2-trifluoroethyl)piperazine?
The IUPAC name of 1-(piperidin-2-ylmethylsulfonyl)-4-(2,2,2-trifluoroethyl)piperazine (CID 62970740) is 1-(piperidin-2-ylmethylsulfonyl)-4-(2,2,2-trifluoroethyl)piperazine.
What is the SMILES notation for 1-(piperidin-2-ylmethylsulfonyl)-4-(2,2,2-trifluoroethyl)piperazine?
The canonical SMILES for 1-(piperidin-2-ylmethylsulfonyl)-4-(2,2,2-trifluoroethyl)piperazine is O=S(=O)(CC1CCCCN1)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 1-(piperidin-2-ylmethylsulfonyl)-4-(2,2,2-trifluoroethyl)piperazine?
The InChIKey is LCBSUSFEDLWVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3O2S/c13-12(14,15)10-17-5-7-18(8-6-17)21(19,20)9-11-3-1-2-4-16-11/h11,16H,1-10H2.
What are the key properties of 1-(piperidin-2-ylmethylsulfonyl)-4-(2,2,2-trifluoroethyl)piperazine?
1-(piperidin-2-ylmethylsulfonyl)-4-(2,2,2-trifluoroethyl)piperazine has a molecular weight of 329.39 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(piperidin-2-ylmethylsulfonyl)-4-(2,2,2-trifluoroethyl)piperazine is sourced from PubChem (CID 62970740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).