(2S)-1-(4-ethenyl-5-ethyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one

C13H18F3NO2 — CID 170015202

IUPAC(2S)-1-(4-ethenyl-5-ethyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
SMILESC=CC1=C(CC)CN(C(=O)[C@](C)(O)C(F)(F)F)CC1
InChIInChI=1S/C13H18F3NO2/c1-4-9-6-7-17(8-10(9)5-2)11(18)12(3,19)13(14,15)16/h4,19H,1,5-8H2,2-3H3/t12-/m0/s1
InChIKeyGRNGSNNACCWKNB-LBPRGKRZSA-N
MW277.29 g/mol
LogP2.42
Rot. Bonds3

About (2S)-1-(4-ethenyl-5-ethyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one

(2S)-1-(4-ethenyl-5-ethyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one (PubChem CID 170015202) has the molecular formula C13H18F3NO2 and a molecular weight of 277.29 g/mol. Its IUPAC name is (2S)-1-(4-ethenyl-5-ethyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-ethenyl-5-ethyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
PubChem CID170015202
Molecular FormulaC13H18F3NO2
Molecular Weight277.29 g/mol
Exact Mass277.13
IUPAC Name(2S)-1-(4-ethenyl-5-ethyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
SMILESC=CC1=C(CC)CN(C(=O)[C@](C)(O)C(F)(F)F)CC1
InChIInChI=1S/C13H18F3NO2/c1-4-9-6-7-17(8-10(9)5-2)11(18)12(3,19)13(14,15)16/h4,19H,1,5-8H2,2-3H3/t12-/m0/s1
InChIKeyGRNGSNNACCWKNB-LBPRGKRZSA-N
XLogP2.42
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-ethenyl-5-ethyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one?
The IUPAC name of (2S)-1-(4-ethenyl-5-ethyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one (CID 170015202) is (2S)-1-(4-ethenyl-5-ethyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one.
What is the SMILES notation for (2S)-1-(4-ethenyl-5-ethyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one?
The canonical SMILES for (2S)-1-(4-ethenyl-5-ethyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one is C=CC1=C(CC)CN(C(=O)[C@](C)(O)C(F)(F)F)CC1.
What is the InChIKey of (2S)-1-(4-ethenyl-5-ethyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one?
The InChIKey is GRNGSNNACCWKNB-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18F3NO2/c1-4-9-6-7-17(8-10(9)5-2)11(18)12(3,19)13(14,15)16/h4,19H,1,5-8H2,2-3H3/t12-/m0/s1.
What are the key properties of (2S)-1-(4-ethenyl-5-ethyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one?
(2S)-1-(4-ethenyl-5-ethyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one has a molecular weight of 277.29 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-ethenyl-5-ethyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 170015202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).