1-(5,5,5-trifluoropentylamino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one

C12H19F3N2O — CID 114238892

IUPAC1-(5,5,5-trifluoropentylamino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESO=C1CC(NCCCCC(F)(F)F)C2CCCN12
InChIInChI=1S/C12H19F3N2O/c13-12(14,15)5-1-2-6-16-9-8-11(18)17-7-3-4-10(9)17/h9-10,16H,1-8H2
InChIKeyVOTWPDGYKFRSOV-UHFFFAOYSA-N
MW264.29 g/mol
LogP2.07
Rot. Bonds5

About 1-(5,5,5-trifluoropentylamino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one

1-(5,5,5-trifluoropentylamino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one (PubChem CID 114238892) has the molecular formula C12H19F3N2O and a molecular weight of 264.29 g/mol. Its IUPAC name is 1-(5,5,5-trifluoropentylamino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one.

Molecular Properties

Compound Name1-(5,5,5-trifluoropentylamino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
PubChem CID114238892
Molecular FormulaC12H19F3N2O
Molecular Weight264.29 g/mol
Exact Mass264.14
IUPAC Name1-(5,5,5-trifluoropentylamino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESO=C1CC(NCCCCC(F)(F)F)C2CCCN12
InChIInChI=1S/C12H19F3N2O/c13-12(14,15)5-1-2-6-16-9-8-11(18)17-7-3-4-10(9)17/h9-10,16H,1-8H2
InChIKeyVOTWPDGYKFRSOV-UHFFFAOYSA-N
XLogP2.07
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-(5,5,5-trifluoropentylamino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The IUPAC name of 1-(5,5,5-trifluoropentylamino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one (CID 114238892) is 1-(5,5,5-trifluoropentylamino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one.
What is the SMILES notation for 1-(5,5,5-trifluoropentylamino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The canonical SMILES for 1-(5,5,5-trifluoropentylamino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one is O=C1CC(NCCCCC(F)(F)F)C2CCCN12.
What is the InChIKey of 1-(5,5,5-trifluoropentylamino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The InChIKey is VOTWPDGYKFRSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O/c13-12(14,15)5-1-2-6-16-9-8-11(18)17-7-3-4-10(9)17/h9-10,16H,1-8H2.
What are the key properties of 1-(5,5,5-trifluoropentylamino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
1-(5,5,5-trifluoropentylamino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one has a molecular weight of 264.29 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5,5-trifluoropentylamino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one is sourced from PubChem (CID 114238892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).