4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]pyrimidine

C9H11F3N4O2S — CID 68627217

IUPAC4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]pyrimidine
SMILESO=S(=O)(N1CCN(c2ccncn2)CC1)C(F)(F)F
InChIInChI=1S/C9H11F3N4O2S/c10-9(11,12)19(17,18)16-5-3-15(4-6-16)8-1-2-13-7-14-8/h1-2,7H,3-6H2
InChIKeyFNSJZWBOTHVUAT-UHFFFAOYSA-N
MW296.27 g/mol
LogP0.45
Rot. Bonds2

About 4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]pyrimidine

4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]pyrimidine (PubChem CID 68627217) has the molecular formula C9H11F3N4O2S and a molecular weight of 296.27 g/mol. Its IUPAC name is 4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]pyrimidine
PubChem CID68627217
Molecular FormulaC9H11F3N4O2S
Molecular Weight296.27 g/mol
Exact Mass296.06
IUPAC Name4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]pyrimidine
SMILESO=S(=O)(N1CCN(c2ccncn2)CC1)C(F)(F)F
InChIInChI=1S/C9H11F3N4O2S/c10-9(11,12)19(17,18)16-5-3-15(4-6-16)8-1-2-13-7-14-8/h1-2,7H,3-6H2
InChIKeyFNSJZWBOTHVUAT-UHFFFAOYSA-N
XLogP0.45
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.27
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(Methylsulfonyl)-1-piperazinyl]pyrimidine
CID 841759
4-(4-Methylpiperazin-1-YL)pyrimidin-2-amine
CID 25128833
n,n-Dimethyl-4-(pyrimidin-2-yl)piperazine-1-sulfonamide
CID 3522991
2-Chloro-4-(4-methylpiperazin-1-yl)pyrimidine
CID 1714225
4-(4'-Methylpiperazinyl)pyrimidine
CID 53723564
N,N-dimethyl-4-(2-(pyrrolidin-1-yl)pyrimidin-4-yl)piperazine-1-sulfonamide
CID 70702996
4-(4-(Methylsulfonyl)piperazin-1-yl)-2-(piperidin-1-yl)pyrimidine
CID 70703102
4-(4-(Methylsulfonyl)piperazin-1-yl)-2-(pyrrolidin-1-yl)pyrimidine
CID 70703168
4-(4-(Propylsulfonyl)piperazin-1-yl)-2-(pyrrolidin-1-yl)pyrimidine
CID 70703312
2-(Piperidin-1-yl)-4-(4-(propylsulfonyl)piperazin-1-yl)pyrimidine
CID 70703711
N,N-dimethyl-4-(2-(piperidin-1-yl)pyrimidin-4-yl)piperazine-1-sulfonamide
CID 70703726
Pyrimidin-2-yl trifluoromethanesulfonate
CID 15658301

Frequently Asked Questions

What is the IUPAC name of 4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]pyrimidine?
The IUPAC name of 4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]pyrimidine (CID 68627217) is 4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]pyrimidine.
What is the SMILES notation for 4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]pyrimidine?
The canonical SMILES for 4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]pyrimidine is O=S(=O)(N1CCN(c2ccncn2)CC1)C(F)(F)F.
What is the InChIKey of 4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]pyrimidine?
The InChIKey is FNSJZWBOTHVUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4O2S/c10-9(11,12)19(17,18)16-5-3-15(4-6-16)8-1-2-13-7-14-8/h1-2,7H,3-6H2.
What are the key properties of 4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]pyrimidine?
4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]pyrimidine has a molecular weight of 296.27 g/mol, XLogP of 0.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]pyrimidine is sourced from PubChem (CID 68627217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).