N-[[1-butan-2-yl-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]-N-ethylmethanesulfonamide

C14H28F3N3O2S — CID 70811745

IUPACN-[[1-butan-2-yl-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]-N-ethylmethanesulfonamide
SMILESCCC(C)N1CCN(CC(F)(F)F)CC1CN(CC)S(C)(=O)=O
InChIInChI=1S/C14H28F3N3O2S/c1-5-12(3)20-8-7-18(11-14(15,16)17)9-13(20)10-19(6-2)23(4,21)22/h12-13H,5-11H2,1-4H3
InChIKeyRHUQOYBPSMQAJE-UHFFFAOYSA-N
MW359.46 g/mol
LogP1.61
Rot. Bonds7

About N-[[1-butan-2-yl-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]-N-ethylmethanesulfonamide

N-[[1-butan-2-yl-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]-N-ethylmethanesulfonamide (PubChem CID 70811745) has the molecular formula C14H28F3N3O2S and a molecular weight of 359.46 g/mol. Its IUPAC name is N-[[1-butan-2-yl-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]-N-ethylmethanesulfonamide.

Molecular Properties

Compound NameN-[[1-butan-2-yl-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]-N-ethylmethanesulfonamide
PubChem CID70811745
Molecular FormulaC14H28F3N3O2S
Molecular Weight359.46 g/mol
Exact Mass359.19
IUPAC NameN-[[1-butan-2-yl-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]-N-ethylmethanesulfonamide
SMILESCCC(C)N1CCN(CC(F)(F)F)CC1CN(CC)S(C)(=O)=O
InChIInChI=1S/C14H28F3N3O2S/c1-5-12(3)20-8-7-18(11-14(15,16)17)9-13(20)10-19(6-2)23(4,21)22/h12-13H,5-11H2,1-4H3
InChIKeyRHUQOYBPSMQAJE-UHFFFAOYSA-N
XLogP1.61
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-butan-2-yl-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]-N-ethylmethanesulfonamide?
The IUPAC name of N-[[1-butan-2-yl-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]-N-ethylmethanesulfonamide (CID 70811745) is N-[[1-butan-2-yl-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]-N-ethylmethanesulfonamide.
What is the SMILES notation for N-[[1-butan-2-yl-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]-N-ethylmethanesulfonamide?
The canonical SMILES for N-[[1-butan-2-yl-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]-N-ethylmethanesulfonamide is CCC(C)N1CCN(CC(F)(F)F)CC1CN(CC)S(C)(=O)=O.
What is the InChIKey of N-[[1-butan-2-yl-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]-N-ethylmethanesulfonamide?
The InChIKey is RHUQOYBPSMQAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28F3N3O2S/c1-5-12(3)20-8-7-18(11-14(15,16)17)9-13(20)10-19(6-2)23(4,21)22/h12-13H,5-11H2,1-4H3.
What are the key properties of N-[[1-butan-2-yl-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]-N-ethylmethanesulfonamide?
N-[[1-butan-2-yl-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]-N-ethylmethanesulfonamide has a molecular weight of 359.46 g/mol, XLogP of 1.61, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-butan-2-yl-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]-N-ethylmethanesulfonamide is sourced from PubChem (CID 70811745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).