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

C12H18F3NO2 — CID 170020128

IUPAC(2S)-1-(4-ethyl-5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
SMILESCCC1=C(C)CN(C(=O)[C@](C)(O)C(F)(F)F)CC1
InChIInChI=1S/C12H18F3NO2/c1-4-9-5-6-16(7-8(9)2)10(17)11(3,18)12(13,14)15/h18H,4-7H2,1-3H3/t11-/m0/s1
InChIKeyVGZNNGWIPOVPDH-NSHDSACASA-N
MW265.27 g/mol
LogP2.26
Rot. Bonds2

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

(2S)-1-(4-ethyl-5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one (PubChem CID 170020128) has the molecular formula C12H18F3NO2 and a molecular weight of 265.27 g/mol. Its IUPAC name is (2S)-1-(4-ethyl-5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-ethyl-5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
PubChem CID170020128
Molecular FormulaC12H18F3NO2
Molecular Weight265.27 g/mol
Exact Mass265.13
IUPAC Name(2S)-1-(4-ethyl-5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
SMILESCCC1=C(C)CN(C(=O)[C@](C)(O)C(F)(F)F)CC1
InChIInChI=1S/C12H18F3NO2/c1-4-9-5-6-16(7-8(9)2)10(17)11(3,18)12(13,14)15/h18H,4-7H2,1-3H3/t11-/m0/s1
InChIKeyVGZNNGWIPOVPDH-NSHDSACASA-N
XLogP2.26
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (2S)-1-(4-ethyl-5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one?
The IUPAC name of (2S)-1-(4-ethyl-5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one (CID 170020128) is (2S)-1-(4-ethyl-5-methyl-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-ethyl-5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one?
The canonical SMILES for (2S)-1-(4-ethyl-5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one is CCC1=C(C)CN(C(=O)[C@](C)(O)C(F)(F)F)CC1.
What is the InChIKey of (2S)-1-(4-ethyl-5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one?
The InChIKey is VGZNNGWIPOVPDH-NSHDSACASA-N. The full InChI is InChI=1S/C12H18F3NO2/c1-4-9-5-6-16(7-8(9)2)10(17)11(3,18)12(13,14)15/h18H,4-7H2,1-3H3/t11-/m0/s1.
What are the key properties of (2S)-1-(4-ethyl-5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one?
(2S)-1-(4-ethyl-5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one has a molecular weight of 265.27 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-ethyl-5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 170020128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).