3-[(E)-2-[(3S)-pyrrolidin-3-yl]ethenyl]pyridine;2,2,2-trifluoroacetic acid

C13H15F3N2O2 — CID 54584445

IUPAC3-[(E)-2-[(3S)-pyrrolidin-3-yl]ethenyl]pyridine;2,2,2-trifluoroacetic acid
SMILESC(=C/[C@@H]1CCNC1)\c1cccnc1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H14N2.C2HF3O2/c1-2-10(8-12-6-1)3-4-11-5-7-13-9-11;3-2(4,5)1(6)7/h1-4,6,8,11,13H,5,7,9H2;(H,6,7)/b4-3+;/t11-;/m1./s1
InChIKeyVUVQUOBLAHTPHI-QIMLBAHXSA-N
MW288.27 g/mol
LogP2.34
Rot. Bonds2

About 3-[(E)-2-[(3S)-pyrrolidin-3-yl]ethenyl]pyridine;2,2,2-trifluoroacetic acid

3-[(E)-2-[(3S)-pyrrolidin-3-yl]ethenyl]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 54584445) has the molecular formula C13H15F3N2O2 and a molecular weight of 288.27 g/mol. Its IUPAC name is 3-[(E)-2-[(3S)-pyrrolidin-3-yl]ethenyl]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(E)-2-[(3S)-pyrrolidin-3-yl]ethenyl]pyridine;2,2,2-trifluoroacetic acid
PubChem CID54584445
Molecular FormulaC13H15F3N2O2
Molecular Weight288.27 g/mol
Exact Mass288.11
IUPAC Name3-[(E)-2-[(3S)-pyrrolidin-3-yl]ethenyl]pyridine;2,2,2-trifluoroacetic acid
SMILESC(=C/[C@@H]1CCNC1)\c1cccnc1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H14N2.C2HF3O2/c1-2-10(8-12-6-1)3-4-11-5-7-13-9-11;3-2(4,5)1(6)7/h1-4,6,8,11,13H,5,7,9H2;(H,6,7)/b4-3+;/t11-;/m1./s1
InChIKeyVUVQUOBLAHTPHI-QIMLBAHXSA-N
XLogP2.34
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[(3S)-pyrrolidin-3-yl]ethenyl]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[(E)-2-[(3S)-pyrrolidin-3-yl]ethenyl]pyridine;2,2,2-trifluoroacetic acid (CID 54584445) is 3-[(E)-2-[(3S)-pyrrolidin-3-yl]ethenyl]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[(E)-2-[(3S)-pyrrolidin-3-yl]ethenyl]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[(E)-2-[(3S)-pyrrolidin-3-yl]ethenyl]pyridine;2,2,2-trifluoroacetic acid is C(=C/[C@@H]1CCNC1)\c1cccnc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(E)-2-[(3S)-pyrrolidin-3-yl]ethenyl]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is VUVQUOBLAHTPHI-QIMLBAHXSA-N. The full InChI is InChI=1S/C11H14N2.C2HF3O2/c1-2-10(8-12-6-1)3-4-11-5-7-13-9-11;3-2(4,5)1(6)7/h1-4,6,8,11,13H,5,7,9H2;(H,6,7)/b4-3+;/t11-;/m1./s1.
What are the key properties of 3-[(E)-2-[(3S)-pyrrolidin-3-yl]ethenyl]pyridine;2,2,2-trifluoroacetic acid?
3-[(E)-2-[(3S)-pyrrolidin-3-yl]ethenyl]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 288.27 g/mol, XLogP of 2.34, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-[(3S)-pyrrolidin-3-yl]ethenyl]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 54584445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).