2,2,2-trifluoro-1-[2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidin-1-yl]ethanone

C13H17F3N2O — CID 14730306

IUPAC2,2,2-trifluoro-1-[2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidin-1-yl]ethanone
SMILESO=C(N1CCCC1C#CCN1CCCC1)C(F)(F)F
InChIInChI=1S/C13H17F3N2O/c14-13(15,16)12(19)18-10-4-6-11(18)5-3-9-17-7-1-2-8-17/h11H,1-2,4,6-10H2
InChIKeyICQDNYCEUCZFNR-UHFFFAOYSA-N
MW274.29 g/mol
LogP1.64
Rot. Bonds1

About 2,2,2-trifluoro-1-[2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidin-1-yl]ethanone

2,2,2-trifluoro-1-[2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidin-1-yl]ethanone (PubChem CID 14730306) has the molecular formula C13H17F3N2O and a molecular weight of 274.29 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidin-1-yl]ethanone
PubChem CID14730306
Molecular FormulaC13H17F3N2O
Molecular Weight274.29 g/mol
Exact Mass274.13
IUPAC Name2,2,2-trifluoro-1-[2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidin-1-yl]ethanone
SMILESO=C(N1CCCC1C#CCN1CCCC1)C(F)(F)F
InChIInChI=1S/C13H17F3N2O/c14-13(15,16)12(19)18-10-4-6-11(18)5-3-9-17-7-1-2-8-17/h11H,1-2,4,6-10H2
InChIKeyICQDNYCEUCZFNR-UHFFFAOYSA-N
XLogP1.64
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3-Pyrrolidin-1-ylprop-1-ynyl)pyrrolidin-1-yl]ethanone
CID 14502714
1-[(2R)-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidin-1-yl]ethanone
CID 14502715
2,2,2-trifluoro-N-methyl-N-(5-pyrrolidin-1-ylpent-3-yn-2-yl)acetamide
CID 14025460
2,2,2-trifluoro-1-[(2R)-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 14730310
1-[(2R)-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 70687134
1-[(2S)-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidin-1-yl]ethanone
CID 14502717
2,2,2-trifluoro-1-[(2S)-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 14730308
1-[(2S)-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 49860580
Acetamide, N-methyl-N-[4-[2-fluoromethyl-1-pyrrolidyl]-2-butynyl]-
CID 580020
2,2,2-trifluoro-1-[(2S)-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidin-1-yl]ethanone
CID 14730307
(2R)-2-[3-(Pyrrolidin-1-yl)-1-propynyl]-1-(trifluoroacetyl)pyrrolidine
CID 14730309
1-[2-(3,3-Dimethylbut-1-ynyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone
CID 58790120

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidin-1-yl]ethanone (CID 14730306) is 2,2,2-trifluoro-1-[2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidin-1-yl]ethanone is O=C(N1CCCC1C#CCN1CCCC1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidin-1-yl]ethanone?
The InChIKey is ICQDNYCEUCZFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O/c14-13(15,16)12(19)18-10-4-6-11(18)5-3-9-17-7-1-2-8-17/h11H,1-2,4,6-10H2.
What are the key properties of 2,2,2-trifluoro-1-[2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidin-1-yl]ethanone?
2,2,2-trifluoro-1-[2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidin-1-yl]ethanone has a molecular weight of 274.29 g/mol, XLogP of 1.64, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 14730306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).