1-[(2S)-pyrrolidin-2-yl]ethanone;2,2,2-trifluoroacetic acid

C8H12F3NO3 — CID 14287816

IUPAC1-[(2S)-pyrrolidin-2-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)[C@@H]1CCCN1.O=C(O)C(F)(F)F
InChIInChI=1S/C6H11NO.C2HF3O2/c1-5(8)6-3-2-4-7-6;3-2(4,5)1(6)7/h6-7H,2-4H2,1H3;(H,6,7)/t6-;/m0./s1
InChIKeyHQZHGHSSNKMMPO-RGMNGODLSA-N
MW227.18 g/mol
LogP0.96
Rot. Bonds1

About 1-[(2S)-pyrrolidin-2-yl]ethanone;2,2,2-trifluoroacetic acid

1-[(2S)-pyrrolidin-2-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 14287816) has the molecular formula C8H12F3NO3 and a molecular weight of 227.18 g/mol. Its IUPAC name is 1-[(2S)-pyrrolidin-2-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(2S)-pyrrolidin-2-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID14287816
Molecular FormulaC8H12F3NO3
Molecular Weight227.18 g/mol
Exact Mass227.08
IUPAC Name1-[(2S)-pyrrolidin-2-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)[C@@H]1CCCN1.O=C(O)C(F)(F)F
InChIInChI=1S/C6H11NO.C2HF3O2/c1-5(8)6-3-2-4-7-6;3-2(4,5)1(6)7/h6-7H,2-4H2,1H3;(H,6,7)/t6-;/m0./s1
InChIKeyHQZHGHSSNKMMPO-RGMNGODLSA-N
XLogP0.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-pyrrolidin-2-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(2S)-pyrrolidin-2-yl]ethanone;2,2,2-trifluoroacetic acid (CID 14287816) is 1-[(2S)-pyrrolidin-2-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(2S)-pyrrolidin-2-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(2S)-pyrrolidin-2-yl]ethanone;2,2,2-trifluoroacetic acid is CC(=O)[C@@H]1CCCN1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(2S)-pyrrolidin-2-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is HQZHGHSSNKMMPO-RGMNGODLSA-N. The full InChI is InChI=1S/C6H11NO.C2HF3O2/c1-5(8)6-3-2-4-7-6;3-2(4,5)1(6)7/h6-7H,2-4H2,1H3;(H,6,7)/t6-;/m0./s1.
What are the key properties of 1-[(2S)-pyrrolidin-2-yl]ethanone;2,2,2-trifluoroacetic acid?
1-[(2S)-pyrrolidin-2-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 227.18 g/mol, XLogP of 0.96, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-pyrrolidin-2-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 14287816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).