1-(5-ethyl-4-methyl-1,2-dihydropyridin-2-yl)-4,4,4-trifluorobutan-1-ol

C12H18F3NO — CID 171555722

IUPAC1-(5-ethyl-4-methyl-1,2-dihydropyridin-2-yl)-4,4,4-trifluorobutan-1-ol
SMILESCCC1=CNC(C(O)CCC(F)(F)F)C=C1C
InChIInChI=1S/C12H18F3NO/c1-3-9-7-16-10(6-8(9)2)11(17)4-5-12(13,14)15/h6-7,10-11,16-17H,3-5H2,1-2H3
InChIKeyFETIKZHLZISUIN-UHFFFAOYSA-N
MW249.28 g/mol
LogP2.90
Rot. Bonds4

About 1-(5-ethyl-4-methyl-1,2-dihydropyridin-2-yl)-4,4,4-trifluorobutan-1-ol

1-(5-ethyl-4-methyl-1,2-dihydropyridin-2-yl)-4,4,4-trifluorobutan-1-ol (PubChem CID 171555722) has the molecular formula C12H18F3NO and a molecular weight of 249.28 g/mol. Its IUPAC name is 1-(5-ethyl-4-methyl-1,2-dihydropyridin-2-yl)-4,4,4-trifluorobutan-1-ol.

Molecular Properties

Compound Name1-(5-ethyl-4-methyl-1,2-dihydropyridin-2-yl)-4,4,4-trifluorobutan-1-ol
PubChem CID171555722
Molecular FormulaC12H18F3NO
Molecular Weight249.28 g/mol
Exact Mass249.13
IUPAC Name1-(5-ethyl-4-methyl-1,2-dihydropyridin-2-yl)-4,4,4-trifluorobutan-1-ol
SMILESCCC1=CNC(C(O)CCC(F)(F)F)C=C1C
InChIInChI=1S/C12H18F3NO/c1-3-9-7-16-10(6-8(9)2)11(17)4-5-12(13,14)15/h6-7,10-11,16-17H,3-5H2,1-2H3
InChIKeyFETIKZHLZISUIN-UHFFFAOYSA-N
XLogP2.90
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,3,3-Trifluoro-1-(5-methyl-1,2-dihydropyridin-2-yl)propan-1-ol
CID 169697351
4,4,4-trifluoro-1-[4-methyl-5-[(1Z)-4-methyl-1-(methylamino)-3-methylidenepenta-1,4-dienyl]-1,2-dihydropyridin-2-yl]butan-1-ol
CID 171555028
1-(3-Fluoro-4,5-dimethyl-1,2-dihydropyridin-2-yl)propan-1-ol
CID 171555224
4,4,4-Trifluoro-1-(4-methyl-5-propyl-1,2-dihydropyridin-2-yl)butan-1-ol
CID 171555637
4,4,4-Trifluoro-1-(4-methyl-5-propan-2-yl-1,2-dihydropyridin-2-yl)butan-1-ol
CID 171555966
4-Fluoro-1-(4-methyl-1,2-dihydropyridin-2-yl)butan-1-ol
CID 171556348
2,2,2-Trifluoro-1-(4-methyl-5-propan-2-yl-1,2-dihydropyridin-2-yl)ethanol
CID 172251093
1-(4,5-Dimethyl-1,2-dihydropyridin-2-yl)-2-fluoro-2-phosphanylpropan-1-ol
CID 172251140
2,2,2-Trifluoro-1-(4-methyl-5-propyl-1,2-dihydropyridin-2-yl)ethanol
CID 172251308
1-(1,2-Dihydropyridin-2-yl)-2,2-difluoropropan-1-ol
CID 175731867
(2R)-3,3,4,4,5,5,5-heptafluoro-1-[(2S,6S)-4-methyl-2,6-bis(prop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]pentan-2-ol
CID 2273479
(2R)-1-[(2R,6S)-2,6-bis(2-methylprop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]-3,3,4,4,5,5,5-heptafluoropentan-2-ol
CID 2285495

Frequently Asked Questions

What is the IUPAC name of 1-(5-ethyl-4-methyl-1,2-dihydropyridin-2-yl)-4,4,4-trifluorobutan-1-ol?
The IUPAC name of 1-(5-ethyl-4-methyl-1,2-dihydropyridin-2-yl)-4,4,4-trifluorobutan-1-ol (CID 171555722) is 1-(5-ethyl-4-methyl-1,2-dihydropyridin-2-yl)-4,4,4-trifluorobutan-1-ol.
What is the SMILES notation for 1-(5-ethyl-4-methyl-1,2-dihydropyridin-2-yl)-4,4,4-trifluorobutan-1-ol?
The canonical SMILES for 1-(5-ethyl-4-methyl-1,2-dihydropyridin-2-yl)-4,4,4-trifluorobutan-1-ol is CCC1=CNC(C(O)CCC(F)(F)F)C=C1C.
What is the InChIKey of 1-(5-ethyl-4-methyl-1,2-dihydropyridin-2-yl)-4,4,4-trifluorobutan-1-ol?
The InChIKey is FETIKZHLZISUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO/c1-3-9-7-16-10(6-8(9)2)11(17)4-5-12(13,14)15/h6-7,10-11,16-17H,3-5H2,1-2H3.
What are the key properties of 1-(5-ethyl-4-methyl-1,2-dihydropyridin-2-yl)-4,4,4-trifluorobutan-1-ol?
1-(5-ethyl-4-methyl-1,2-dihydropyridin-2-yl)-4,4,4-trifluorobutan-1-ol has a molecular weight of 249.28 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethyl-4-methyl-1,2-dihydropyridin-2-yl)-4,4,4-trifluorobutan-1-ol is sourced from PubChem (CID 171555722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).