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

C12H23F3N2O — CID 113326655

IUPAC3-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]oxypropan-1-amine
SMILESNCCCOC1CCN(CCCC(F)(F)F)CC1
InChIInChI=1S/C12H23F3N2O/c13-12(14,15)5-1-7-17-8-3-11(4-9-17)18-10-2-6-16/h11H,1-10,16H2
InChIKeyOTVQJQVKRLGQOM-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.16
Rot. Bonds7

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

3-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]oxypropan-1-amine (PubChem CID 113326655) has the molecular formula C12H23F3N2O and a molecular weight of 268.32 g/mol. Its IUPAC name is 3-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]oxypropan-1-amine.

Molecular Properties

Compound Name3-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]oxypropan-1-amine
PubChem CID113326655
Molecular FormulaC12H23F3N2O
Molecular Weight268.32 g/mol
Exact Mass268.18
IUPAC Name3-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]oxypropan-1-amine
SMILESNCCCOC1CCN(CCCC(F)(F)F)CC1
InChIInChI=1S/C12H23F3N2O/c13-12(14,15)5-1-7-17-8-3-11(4-9-17)18-10-2-6-16/h11H,1-10,16H2
InChIKeyOTVQJQVKRLGQOM-UHFFFAOYSA-N
XLogP2.16
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]oxypropan-1-amine?
The IUPAC name of 3-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]oxypropan-1-amine (CID 113326655) is 3-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]oxypropan-1-amine.
What is the SMILES notation for 3-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]oxypropan-1-amine?
The canonical SMILES for 3-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]oxypropan-1-amine is NCCCOC1CCN(CCCC(F)(F)F)CC1.
What is the InChIKey of 3-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]oxypropan-1-amine?
The InChIKey is OTVQJQVKRLGQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N2O/c13-12(14,15)5-1-7-17-8-3-11(4-9-17)18-10-2-6-16/h11H,1-10,16H2.
What are the key properties of 3-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]oxypropan-1-amine?
3-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]oxypropan-1-amine has a molecular weight of 268.32 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]oxypropan-1-amine is sourced from PubChem (CID 113326655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).