3-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-4-yl]oxypropan-1-amine

C12H23F3N2O3S — CID 83047397

IUPAC3-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-4-yl]oxypropan-1-amine
SMILESNCCCOC1CCN(S(=O)(=O)CCCC(F)(F)F)CC1
InChIInChI=1S/C12H23F3N2O3S/c13-12(14,15)5-1-10-21(18,19)17-7-3-11(4-8-17)20-9-2-6-16/h11H,1-10,16H2
InChIKeyVJCAWZUHZBSMKM-UHFFFAOYSA-N
MW332.39 g/mol
LogP1.49
Rot. Bonds8

About 3-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-4-yl]oxypropan-1-amine

3-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-4-yl]oxypropan-1-amine (PubChem CID 83047397) has the molecular formula C12H23F3N2O3S and a molecular weight of 332.39 g/mol. Its IUPAC name is 3-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-4-yl]oxypropan-1-amine.

Molecular Properties

Compound Name3-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-4-yl]oxypropan-1-amine
PubChem CID83047397
Molecular FormulaC12H23F3N2O3S
Molecular Weight332.39 g/mol
Exact Mass332.14
IUPAC Name3-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-4-yl]oxypropan-1-amine
SMILESNCCCOC1CCN(S(=O)(=O)CCCC(F)(F)F)CC1
InChIInChI=1S/C12H23F3N2O3S/c13-12(14,15)5-1-10-21(18,19)17-7-3-11(4-8-17)20-9-2-6-16/h11H,1-10,16H2
InChIKeyVJCAWZUHZBSMKM-UHFFFAOYSA-N
XLogP1.49
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-4-yl]oxypropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-4-yl]oxypropan-1-amine?
The IUPAC name of 3-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-4-yl]oxypropan-1-amine (CID 83047397) is 3-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-4-yl]oxypropan-1-amine.
What is the SMILES notation for 3-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-4-yl]oxypropan-1-amine?
The canonical SMILES for 3-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-4-yl]oxypropan-1-amine is NCCCOC1CCN(S(=O)(=O)CCCC(F)(F)F)CC1.
What is the InChIKey of 3-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-4-yl]oxypropan-1-amine?
The InChIKey is VJCAWZUHZBSMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N2O3S/c13-12(14,15)5-1-10-21(18,19)17-7-3-11(4-8-17)20-9-2-6-16/h11H,1-10,16H2.
What are the key properties of 3-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-4-yl]oxypropan-1-amine?
3-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-4-yl]oxypropan-1-amine has a molecular weight of 332.39 g/mol, XLogP of 1.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-4-yl]oxypropan-1-amine is sourced from PubChem (CID 83047397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).