2-methyl-3-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]propan-1-amine

C12H24F3N3O2S — CID 83048408

IUPAC2-methyl-3-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]propan-1-amine
SMILESCC(CN)CN1CCN(S(=O)(=O)CCCC(F)(F)F)CC1
InChIInChI=1S/C12H24F3N3O2S/c1-11(9-16)10-17-4-6-18(7-5-17)21(19,20)8-2-3-12(13,14)15/h11H,2-10,16H2,1H3
InChIKeyUXKNUGXXEQGCDB-UHFFFAOYSA-N
MW331.40 g/mol
LogP0.87
Rot. Bonds7

About 2-methyl-3-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]propan-1-amine

2-methyl-3-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]propan-1-amine (PubChem CID 83048408) has the molecular formula C12H24F3N3O2S and a molecular weight of 331.40 g/mol. Its IUPAC name is 2-methyl-3-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-3-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]propan-1-amine
PubChem CID83048408
Molecular FormulaC12H24F3N3O2S
Molecular Weight331.40 g/mol
Exact Mass331.15
IUPAC Name2-methyl-3-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]propan-1-amine
SMILESCC(CN)CN1CCN(S(=O)(=O)CCCC(F)(F)F)CC1
InChIInChI=1S/C12H24F3N3O2S/c1-11(9-16)10-17-4-6-18(7-5-17)21(19,20)8-2-3-12(13,14)15/h11H,2-10,16H2,1H3
InChIKeyUXKNUGXXEQGCDB-UHFFFAOYSA-N
XLogP0.87
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 ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]propan-1-amine?
The IUPAC name of 2-methyl-3-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]propan-1-amine (CID 83048408) is 2-methyl-3-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]propan-1-amine.
What is the SMILES notation for 2-methyl-3-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]propan-1-amine?
The canonical SMILES for 2-methyl-3-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]propan-1-amine is CC(CN)CN1CCN(S(=O)(=O)CCCC(F)(F)F)CC1.
What is the InChIKey of 2-methyl-3-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]propan-1-amine?
The InChIKey is UXKNUGXXEQGCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24F3N3O2S/c1-11(9-16)10-17-4-6-18(7-5-17)21(19,20)8-2-3-12(13,14)15/h11H,2-10,16H2,1H3.
What are the key properties of 2-methyl-3-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]propan-1-amine?
2-methyl-3-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]propan-1-amine has a molecular weight of 331.40 g/mol, XLogP of 0.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]propan-1-amine is sourced from PubChem (CID 83048408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).