1-[(2S,6S)-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-yl]-2,2,2-trifluoroethanone

C13H16F3NO — CID 17385721

IUPAC1-[(2S,6S)-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-yl]-2,2,2-trifluoroethanone
SMILESC=CC[C@H]1CC=C[C@H](CC=C)N1C(=O)C(F)(F)F
InChIInChI=1S/C13H16F3NO/c1-3-6-10-8-5-9-11(7-4-2)17(10)12(18)13(14,15)16/h3-5,8,10-11H,1-2,6-7,9H2/t10-,11-/m0/s1
InChIKeyVFAMHPYELWVUBV-QWRGUYRKSA-N
MW259.27 g/mol
LogP3.23
Rot. Bonds4

About 1-[(2S,6S)-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-yl]-2,2,2-trifluoroethanone

1-[(2S,6S)-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 17385721) has the molecular formula C13H16F3NO and a molecular weight of 259.27 g/mol. Its IUPAC name is 1-[(2S,6S)-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(2S,6S)-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-yl]-2,2,2-trifluoroethanone
PubChem CID17385721
Molecular FormulaC13H16F3NO
Molecular Weight259.27 g/mol
Exact Mass259.12
IUPAC Name1-[(2S,6S)-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-yl]-2,2,2-trifluoroethanone
SMILESC=CC[C@H]1CC=C[C@H](CC=C)N1C(=O)C(F)(F)F
InChIInChI=1S/C13H16F3NO/c1-3-6-10-8-5-9-11(7-4-2)17(10)12(18)13(14,15)16/h3-5,8,10-11H,1-2,6-7,9H2/t10-,11-/m0/s1
InChIKeyVFAMHPYELWVUBV-QWRGUYRKSA-N
XLogP3.23
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,6S)-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(2S,6S)-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-yl]-2,2,2-trifluoroethanone (CID 17385721) is 1-[(2S,6S)-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(2S,6S)-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(2S,6S)-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-yl]-2,2,2-trifluoroethanone is C=CC[C@H]1CC=C[C@H](CC=C)N1C(=O)C(F)(F)F.
What is the InChIKey of 1-[(2S,6S)-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is VFAMHPYELWVUBV-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H16F3NO/c1-3-6-10-8-5-9-11(7-4-2)17(10)12(18)13(14,15)16/h3-5,8,10-11H,1-2,6-7,9H2/t10-,11-/m0/s1.
What are the key properties of 1-[(2S,6S)-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-yl]-2,2,2-trifluoroethanone?
1-[(2S,6S)-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 259.27 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,6S)-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 17385721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).