1-(4-butylsulfonylpiperazin-1-yl)-2,2,2-trifluoroethanone

C10H17F3N2O3S — CID 108567601

IUPAC1-(4-butylsulfonylpiperazin-1-yl)-2,2,2-trifluoroethanone
SMILESCCCCS(=O)(=O)N1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C10H17F3N2O3S/c1-2-3-8-19(17,18)15-6-4-14(5-7-15)9(16)10(11,12)13/h2-8H2,1H3
InChIKeyZZXNMPBRPQIDFQ-UHFFFAOYSA-N
MW302.32 g/mol
LogP0.82
Rot. Bonds4

About 1-(4-butylsulfonylpiperazin-1-yl)-2,2,2-trifluoroethanone

1-(4-butylsulfonylpiperazin-1-yl)-2,2,2-trifluoroethanone (PubChem CID 108567601) has the molecular formula C10H17F3N2O3S and a molecular weight of 302.32 g/mol. Its IUPAC name is 1-(4-butylsulfonylpiperazin-1-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(4-butylsulfonylpiperazin-1-yl)-2,2,2-trifluoroethanone
PubChem CID108567601
Molecular FormulaC10H17F3N2O3S
Molecular Weight302.32 g/mol
Exact Mass302.09
IUPAC Name1-(4-butylsulfonylpiperazin-1-yl)-2,2,2-trifluoroethanone
SMILESCCCCS(=O)(=O)N1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C10H17F3N2O3S/c1-2-3-8-19(17,18)15-6-4-14(5-7-15)9(16)10(11,12)13/h2-8H2,1H3
InChIKeyZZXNMPBRPQIDFQ-UHFFFAOYSA-N
XLogP0.82
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-butylsulfonylpiperazin-1-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(4-butylsulfonylpiperazin-1-yl)-2,2,2-trifluoroethanone (CID 108567601) is 1-(4-butylsulfonylpiperazin-1-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(4-butylsulfonylpiperazin-1-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(4-butylsulfonylpiperazin-1-yl)-2,2,2-trifluoroethanone is CCCCS(=O)(=O)N1CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of 1-(4-butylsulfonylpiperazin-1-yl)-2,2,2-trifluoroethanone?
The InChIKey is ZZXNMPBRPQIDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O3S/c1-2-3-8-19(17,18)15-6-4-14(5-7-15)9(16)10(11,12)13/h2-8H2,1H3.
What are the key properties of 1-(4-butylsulfonylpiperazin-1-yl)-2,2,2-trifluoroethanone?
1-(4-butylsulfonylpiperazin-1-yl)-2,2,2-trifluoroethanone has a molecular weight of 302.32 g/mol, XLogP of 0.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylsulfonylpiperazin-1-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 108567601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).