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

C12H16F3NO2 — CID 170020132

IUPAC(2S)-1-(4-ethenyl-5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
SMILESC=CC1=C(C)CN(C(=O)[C@](C)(O)C(F)(F)F)CC1
InChIInChI=1S/C12H16F3NO2/c1-4-9-5-6-16(7-8(9)2)10(17)11(3,18)12(13,14)15/h4,18H,1,5-7H2,2-3H3/t11-/m0/s1
InChIKeyNNGHQRPYXGRWGE-NSHDSACASA-N
MW263.26 g/mol
LogP2.03
Rot. Bonds2

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

(2S)-1-(4-ethenyl-5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one (PubChem CID 170020132) has the molecular formula C12H16F3NO2 and a molecular weight of 263.26 g/mol. Its IUPAC name is (2S)-1-(4-ethenyl-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-ethenyl-5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
PubChem CID170020132
Molecular FormulaC12H16F3NO2
Molecular Weight263.26 g/mol
Exact Mass263.11
IUPAC Name(2S)-1-(4-ethenyl-5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
SMILESC=CC1=C(C)CN(C(=O)[C@](C)(O)C(F)(F)F)CC1
InChIInChI=1S/C12H16F3NO2/c1-4-9-5-6-16(7-8(9)2)10(17)11(3,18)12(13,14)15/h4,18H,1,5-7H2,2-3H3/t11-/m0/s1
InChIKeyNNGHQRPYXGRWGE-NSHDSACASA-N
XLogP2.03
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(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
(2R)-N-[(3E)-4-chloro-2-methylidenehexa-3,5-dienyl]-3,3,3-trifluoro-2-hydroxy-N,2-dimethylpropanamide
CID 170015987
(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
2-hydroxy-2-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 103430573
1-(4-ethenyl-5-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-hydroxy-2-methylpropan-1-one
CID 170017964
1-(4-ethenyl-5-ethyl-3,6-dihydro-2H-pyridin-1-yl)-2-hydroxy-2-methylpropan-1-one
CID 170018705
2-hydroxy-2-methyl-1-[(4Z)-3-methylidene-4-propylidenepiperidin-1-yl]propan-1-one
CID 170020914
2-hydroxy-2-methyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
CID 103430564

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-ethenyl-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-ethenyl-5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one (CID 170020132) is (2S)-1-(4-ethenyl-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-ethenyl-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-ethenyl-5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one is C=CC1=C(C)CN(C(=O)[C@](C)(O)C(F)(F)F)CC1.
What is the InChIKey of (2S)-1-(4-ethenyl-5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one?
The InChIKey is NNGHQRPYXGRWGE-NSHDSACASA-N. The full InChI is InChI=1S/C12H16F3NO2/c1-4-9-5-6-16(7-8(9)2)10(17)11(3,18)12(13,14)15/h4,18H,1,5-7H2,2-3H3/t11-/m0/s1.
What are the key properties of (2S)-1-(4-ethenyl-5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one?
(2S)-1-(4-ethenyl-5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one has a molecular weight of 263.26 g/mol, XLogP of 2.03, 2 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-methyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 170020132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).