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

C13H18ClF3N2O — CID 14730310

IUPAC2,2,2-trifluoro-1-[(2R)-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidin-1-yl]ethanone;hydrochloride
SMILESCl.O=C(N1CCC[C@@H]1C#CCN1CCCC1)C(F)(F)F
InChIInChI=1S/C13H17F3N2O.ClH/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;1H/t11-;/m0./s1
InChIKeyRSZOUTXIEFSSEJ-MERQFXBCSA-N
MW310.75 g/mol
LogP2.06
Rot. Bonds1

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

2,2,2-trifluoro-1-[(2R)-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidin-1-yl]ethanone;hydrochloride (PubChem CID 14730310) has the molecular formula C13H18ClF3N2O and a molecular weight of 310.75 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[(2R)-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[(2R)-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidin-1-yl]ethanone;hydrochloride
PubChem CID14730310
Molecular FormulaC13H18ClF3N2O
Molecular Weight310.75 g/mol
Exact Mass310.11
IUPAC Name2,2,2-trifluoro-1-[(2R)-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidin-1-yl]ethanone;hydrochloride
SMILESCl.O=C(N1CCC[C@@H]1C#CCN1CCCC1)C(F)(F)F
InChIInChI=1S/C13H17F3N2O.ClH/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;1H/t11-;/m0./s1
InChIKeyRSZOUTXIEFSSEJ-MERQFXBCSA-N
XLogP2.06
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.75
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[(2R)-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidin-1-yl]ethanone;hydrochloride?
The IUPAC name of 2,2,2-trifluoro-1-[(2R)-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidin-1-yl]ethanone;hydrochloride (CID 14730310) is 2,2,2-trifluoro-1-[(2R)-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2,2,2-trifluoro-1-[(2R)-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2,2,2-trifluoro-1-[(2R)-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidin-1-yl]ethanone;hydrochloride is Cl.O=C(N1CCC[C@@H]1C#CCN1CCCC1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[(2R)-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidin-1-yl]ethanone;hydrochloride?
The InChIKey is RSZOUTXIEFSSEJ-MERQFXBCSA-N. The full InChI is InChI=1S/C13H17F3N2O.ClH/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;1H/t11-;/m0./s1.
What are the key properties of 2,2,2-trifluoro-1-[(2R)-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidin-1-yl]ethanone;hydrochloride?
2,2,2-trifluoro-1-[(2R)-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidin-1-yl]ethanone;hydrochloride has a molecular weight of 310.75 g/mol, XLogP of 2.06, 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-[(2R)-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 14730310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).