1-[4-(2-ethylbutylsulfonyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one

C13H23F3N2O3S — CID 56789891

IUPAC1-[4-(2-ethylbutylsulfonyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESCCC(CC)CS(=O)(=O)N1CCN(C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C13H23F3N2O3S/c1-3-11(4-2)10-22(20,21)18-7-5-17(6-8-18)12(19)9-13(14,15)16/h11H,3-10H2,1-2H3
InChIKeyCCCRPPFVXNDYFH-UHFFFAOYSA-N
MW344.40 g/mol
LogP1.85
Rot. Bonds6

About 1-[4-(2-ethylbutylsulfonyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one

1-[4-(2-ethylbutylsulfonyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 56789891) has the molecular formula C13H23F3N2O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is 1-[4-(2-ethylbutylsulfonyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-[4-(2-ethylbutylsulfonyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one
PubChem CID56789891
Molecular FormulaC13H23F3N2O3S
Molecular Weight344.40 g/mol
Exact Mass344.14
IUPAC Name1-[4-(2-ethylbutylsulfonyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESCCC(CC)CS(=O)(=O)N1CCN(C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C13H23F3N2O3S/c1-3-11(4-2)10-22(20,21)18-7-5-17(6-8-18)12(19)9-13(14,15)16/h11H,3-10H2,1-2H3
InChIKeyCCCRPPFVXNDYFH-UHFFFAOYSA-N
XLogP1.85
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-ethylbutylsulfonyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one?
The IUPAC name of 1-[4-(2-ethylbutylsulfonyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one (CID 56789891) is 1-[4-(2-ethylbutylsulfonyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one.
What is the SMILES notation for 1-[4-(2-ethylbutylsulfonyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one?
The canonical SMILES for 1-[4-(2-ethylbutylsulfonyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one is CCC(CC)CS(=O)(=O)N1CCN(C(=O)CC(F)(F)F)CC1.
What is the InChIKey of 1-[4-(2-ethylbutylsulfonyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one?
The InChIKey is CCCRPPFVXNDYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2O3S/c1-3-11(4-2)10-22(20,21)18-7-5-17(6-8-18)12(19)9-13(14,15)16/h11H,3-10H2,1-2H3.
What are the key properties of 1-[4-(2-ethylbutylsulfonyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one?
1-[4-(2-ethylbutylsulfonyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 344.40 g/mol, XLogP of 1.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-ethylbutylsulfonyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 56789891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).