1-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]propan-1-one

C10H17F3N2O3S — CID 126758826

IUPAC1-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(S(=O)(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C10H17F3N2O3S/c1-2-9(16)14-4-6-15(7-5-14)19(17,18)8-3-10(11,12)13/h2-8H2,1H3
InChIKeyNTLITWOYLBOSDO-UHFFFAOYSA-N
MW302.32 g/mol
LogP0.82
Rot. Bonds4

About 1-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]propan-1-one

1-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]propan-1-one (PubChem CID 126758826) has the molecular formula C10H17F3N2O3S and a molecular weight of 302.32 g/mol. Its IUPAC name is 1-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]propan-1-one
PubChem CID126758826
Molecular FormulaC10H17F3N2O3S
Molecular Weight302.32 g/mol
Exact Mass302.09
IUPAC Name1-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(S(=O)(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C10H17F3N2O3S/c1-2-9(16)14-4-6-15(7-5-14)19(17,18)8-3-10(11,12)13/h2-8H2,1H3
InChIKeyNTLITWOYLBOSDO-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-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]propan-1-one (CID 126758826) is 1-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(S(=O)(=O)CCC(F)(F)F)CC1.
What is the InChIKey of 1-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]propan-1-one?
The InChIKey is NTLITWOYLBOSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O3S/c1-2-9(16)14-4-6-15(7-5-14)19(17,18)8-3-10(11,12)13/h2-8H2,1H3.
What are the key properties of 1-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]propan-1-one?
1-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]propan-1-one 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-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 126758826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).