1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-(2-methylpropylsulfonyl)piperazine

C13H22F2N4O2S — CID 71972863

IUPAC1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-(2-methylpropylsulfonyl)piperazine
SMILESCC(C)CS(=O)(=O)N1CCN(Cc2nccn2C(F)F)CC1
InChIInChI=1S/C13H22F2N4O2S/c1-11(2)10-22(20,21)18-7-5-17(6-8-18)9-12-16-3-4-19(12)13(14)15/h3-4,11,13H,5-10H2,1-2H3
InChIKeyUFFFQRNLLHEUGW-UHFFFAOYSA-N
MW336.41 g/mol
LogP1.38
Rot. Bonds6

About 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-(2-methylpropylsulfonyl)piperazine

1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-(2-methylpropylsulfonyl)piperazine (PubChem CID 71972863) has the molecular formula C13H22F2N4O2S and a molecular weight of 336.41 g/mol. Its IUPAC name is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-(2-methylpropylsulfonyl)piperazine.

Molecular Properties

Compound Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-(2-methylpropylsulfonyl)piperazine
PubChem CID71972863
Molecular FormulaC13H22F2N4O2S
Molecular Weight336.41 g/mol
Exact Mass336.14
IUPAC Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-(2-methylpropylsulfonyl)piperazine
SMILESCC(C)CS(=O)(=O)N1CCN(Cc2nccn2C(F)F)CC1
InChIInChI=1S/C13H22F2N4O2S/c1-11(2)10-22(20,21)18-7-5-17(6-8-18)9-12-16-3-4-19(12)13(14)15/h3-4,11,13H,5-10H2,1-2H3
InChIKeyUFFFQRNLLHEUGW-UHFFFAOYSA-N
XLogP1.38
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,2-Dimethyl-3-propylimidazolium bis(trifluoromethylsulfonyl)imide
CID 11750474
1-Butyl-2,3-dimethylimidazolium bis(trifluoromethylsulfonyl)imide
CID 11212667
1-Butyl-2,3-dimethylimidazolium Trifluoromethanesulfonate
CID 2734250
1-Ethyl-2,3-dimethylimidazolium triflate
CID 16210995
1-Ethyl-2,3-dimethylimidazolium Bis(trifluoromethanesulfonyl)imide
CID 21932259
1-Ethyl-3-methylimidazolium 1,1,2,2-tetrafluoroethanesulfonate
CID 71310875
4-(3-Butyl-1-imidazolio)-1-butanesulfonic acid triflate
CID 11475374
1-Ethyl-3-methylimidazolium bis(perfluoroethylsulfonyl)imide
CID 16212470
1-Butyl-3-methylimidazolium 1,1,2,2-tetrafluoroethanesulfonate
CID 87095945
1-Butyl-3-ethylimidazolium trifluoromethane sulfonate
CID 87169316
N-[3-(2,3-dimethylimidazol-3-ium-1-yl)propyl]-1,1,1-trifluoro-N-methylmethanesulfonamide chloride
CID 14868946
1-[(1-Ethylimidazol-2-yl)methyl]-2-methyl-4-(3-methylsulfonylpropyl)piperazine
CID 56802168

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-(2-methylpropylsulfonyl)piperazine?
The IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-(2-methylpropylsulfonyl)piperazine (CID 71972863) is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-(2-methylpropylsulfonyl)piperazine.
What is the SMILES notation for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-(2-methylpropylsulfonyl)piperazine?
The canonical SMILES for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-(2-methylpropylsulfonyl)piperazine is CC(C)CS(=O)(=O)N1CCN(Cc2nccn2C(F)F)CC1.
What is the InChIKey of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-(2-methylpropylsulfonyl)piperazine?
The InChIKey is UFFFQRNLLHEUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F2N4O2S/c1-11(2)10-22(20,21)18-7-5-17(6-8-18)9-12-16-3-4-19(12)13(14)15/h3-4,11,13H,5-10H2,1-2H3.
What are the key properties of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-(2-methylpropylsulfonyl)piperazine?
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-(2-methylpropylsulfonyl)piperazine has a molecular weight of 336.41 g/mol, XLogP of 1.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-(2-methylpropylsulfonyl)piperazine is sourced from PubChem (CID 71972863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).