1-[2-(1-ethylpyrrolidin-2-yl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one

C15H26F3N3O — CID 56780300

IUPAC1-[2-(1-ethylpyrrolidin-2-yl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one
SMILESCCN1CCCC1C1CCCN1C(=O)CCNCC(F)(F)F
InChIInChI=1S/C15H26F3N3O/c1-2-20-9-3-5-12(20)13-6-4-10-21(13)14(22)7-8-19-11-15(16,17)18/h12-13,19H,2-11H2,1H3
InChIKeyHVXIAICTKJKOGN-UHFFFAOYSA-N
MW321.39 g/mol
LogP2.00
Rot. Bonds6

About 1-[2-(1-ethylpyrrolidin-2-yl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one

1-[2-(1-ethylpyrrolidin-2-yl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one (PubChem CID 56780300) has the molecular formula C15H26F3N3O and a molecular weight of 321.39 g/mol. Its IUPAC name is 1-[2-(1-ethylpyrrolidin-2-yl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one.

Molecular Properties

Compound Name1-[2-(1-ethylpyrrolidin-2-yl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one
PubChem CID56780300
Molecular FormulaC15H26F3N3O
Molecular Weight321.39 g/mol
Exact Mass321.20
IUPAC Name1-[2-(1-ethylpyrrolidin-2-yl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one
SMILESCCN1CCCC1C1CCCN1C(=O)CCNCC(F)(F)F
InChIInChI=1S/C15H26F3N3O/c1-2-20-9-3-5-12(20)13-6-4-10-21(13)14(22)7-8-19-11-15(16,17)18/h12-13,19H,2-11H2,1H3
InChIKeyHVXIAICTKJKOGN-UHFFFAOYSA-N
XLogP2.00
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 52.00
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 1-[2-(1-ethylpyrrolidin-2-yl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one?
The IUPAC name of 1-[2-(1-ethylpyrrolidin-2-yl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one (CID 56780300) is 1-[2-(1-ethylpyrrolidin-2-yl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one.
What is the SMILES notation for 1-[2-(1-ethylpyrrolidin-2-yl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one?
The canonical SMILES for 1-[2-(1-ethylpyrrolidin-2-yl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one is CCN1CCCC1C1CCCN1C(=O)CCNCC(F)(F)F.
What is the InChIKey of 1-[2-(1-ethylpyrrolidin-2-yl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one?
The InChIKey is HVXIAICTKJKOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F3N3O/c1-2-20-9-3-5-12(20)13-6-4-10-21(13)14(22)7-8-19-11-15(16,17)18/h12-13,19H,2-11H2,1H3.
What are the key properties of 1-[2-(1-ethylpyrrolidin-2-yl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one?
1-[2-(1-ethylpyrrolidin-2-yl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one has a molecular weight of 321.39 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-ethylpyrrolidin-2-yl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one is sourced from PubChem (CID 56780300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).