2-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]butan-1-amine

C12H24F3N3O2S — CID 83048674

IUPAC2-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]butan-1-amine
SMILESCCC(CN)N1CCN(S(=O)(=O)CCCC(F)(F)F)CC1
InChIInChI=1S/C12H24F3N3O2S/c1-2-11(10-16)17-5-7-18(8-6-17)21(19,20)9-3-4-12(13,14)15/h11H,2-10,16H2,1H3
InChIKeySKYSWGUHWMAKAN-UHFFFAOYSA-N
MW331.40 g/mol
LogP1.01
Rot. Bonds7

About 2-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]butan-1-amine

2-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]butan-1-amine (PubChem CID 83048674) has the molecular formula C12H24F3N3O2S and a molecular weight of 331.40 g/mol. Its IUPAC name is 2-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]butan-1-amine.

Molecular Properties

Compound Name2-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]butan-1-amine
PubChem CID83048674
Molecular FormulaC12H24F3N3O2S
Molecular Weight331.40 g/mol
Exact Mass331.15
IUPAC Name2-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]butan-1-amine
SMILESCCC(CN)N1CCN(S(=O)(=O)CCCC(F)(F)F)CC1
InChIInChI=1S/C12H24F3N3O2S/c1-2-11(10-16)17-5-7-18(8-6-17)21(19,20)9-3-4-12(13,14)15/h11H,2-10,16H2,1H3
InChIKeySKYSWGUHWMAKAN-UHFFFAOYSA-N
XLogP1.01
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 18949346
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CID 66625054
CID 66625054
CID 69191416
CID 69191416
CID 70811669
CID 70811669
CID 89928251
CID 89928251
CID 118029362
CID 118029362
CID 118241722
CID 118241722
CID 118241771
CID 118241771
CID 130440602
CID 130440602

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]butan-1-amine?
The IUPAC name of 2-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]butan-1-amine (CID 83048674) is 2-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]butan-1-amine.
What is the SMILES notation for 2-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]butan-1-amine?
The canonical SMILES for 2-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]butan-1-amine is CCC(CN)N1CCN(S(=O)(=O)CCCC(F)(F)F)CC1.
What is the InChIKey of 2-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]butan-1-amine?
The InChIKey is SKYSWGUHWMAKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24F3N3O2S/c1-2-11(10-16)17-5-7-18(8-6-17)21(19,20)9-3-4-12(13,14)15/h11H,2-10,16H2,1H3.
What are the key properties of 2-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]butan-1-amine?
2-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]butan-1-amine has a molecular weight of 331.40 g/mol, XLogP of 1.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]butan-1-amine is sourced from PubChem (CID 83048674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).