1-(4-ethylpiperidin-1-yl)-3-methyl-2-(trifluoromethyl)but-3-en-1-one

C13H20F3NO — CID 123157041

IUPAC1-(4-ethylpiperidin-1-yl)-3-methyl-2-(trifluoromethyl)but-3-en-1-one
SMILESC=C(C)C(C(=O)N1CCC(CC)CC1)C(F)(F)F
InChIInChI=1S/C13H20F3NO/c1-4-10-5-7-17(8-6-10)12(18)11(9(2)3)13(14,15)16/h10-11H,2,4-8H2,1,3H3
InChIKeyLQPRLEBTSFGJNY-UHFFFAOYSA-N
MW263.30 g/mol
LogP3.39
Rot. Bonds3

About 1-(4-ethylpiperidin-1-yl)-3-methyl-2-(trifluoromethyl)but-3-en-1-one

1-(4-ethylpiperidin-1-yl)-3-methyl-2-(trifluoromethyl)but-3-en-1-one (PubChem CID 123157041) has the molecular formula C13H20F3NO and a molecular weight of 263.30 g/mol. Its IUPAC name is 1-(4-ethylpiperidin-1-yl)-3-methyl-2-(trifluoromethyl)but-3-en-1-one.

Molecular Properties

Compound Name1-(4-ethylpiperidin-1-yl)-3-methyl-2-(trifluoromethyl)but-3-en-1-one
PubChem CID123157041
Molecular FormulaC13H20F3NO
Molecular Weight263.30 g/mol
Exact Mass263.15
IUPAC Name1-(4-ethylpiperidin-1-yl)-3-methyl-2-(trifluoromethyl)but-3-en-1-one
SMILESC=C(C)C(C(=O)N1CCC(CC)CC1)C(F)(F)F
InChIInChI=1S/C13H20F3NO/c1-4-10-5-7-17(8-6-10)12(18)11(9(2)3)13(14,15)16/h10-11H,2,4-8H2,1,3H3
InChIKeyLQPRLEBTSFGJNY-UHFFFAOYSA-N
XLogP3.39
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-Prop-1-en-2-ylpiperidin-1-yl)ethanone
CID 89385966
1-[(3S)-4,4-difluoro-3-methylpiperidin-1-yl]pent-4-en-1-one
CID 125143337
2,2,2-Trifluoro-1-(4-methylidenepiperidin-1-yl)ethanone
CID 58902712
1-[4-(Trifluoromethyl)piperidin-1-yl]butan-1-one
CID 65545999
3,4-Dimethyl-5-methylidene-1-(2,2,2-trifluoroethyl)piperidin-2-one
CID 117883296
4,4,4-Trifluoro-1-(4-methylpiperidin-1-yl)butan-1-one
CID 118906978
2,2-Dimethyl-1-[4-(3,3,3-trifluoroprop-1-en-2-yl)piperidin-1-yl]propan-1-one
CID 126750241
2,2-dimethyl-1-[4-[(Z)-1,1,1-trifluorobut-2-en-2-yl]piperidin-1-yl]propan-1-one
CID 126750316
1-[4-[(Z)-1,1,1-trifluorobut-2-en-2-yl]piperidin-1-yl]ethanone
CID 126758347
1-[4-(3,3,3-Trifluoroprop-1-en-2-yl)piperidin-1-yl]ethanone
CID 126758452
4,4,4-Trifluoro-1-(4-methylidenepiperidin-1-yl)butan-1-one
CID 137500095
1-Butan-2-yl-4-(2,2-difluoroethenyl)piperidin-2-one
CID 140305857

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylpiperidin-1-yl)-3-methyl-2-(trifluoromethyl)but-3-en-1-one?
The IUPAC name of 1-(4-ethylpiperidin-1-yl)-3-methyl-2-(trifluoromethyl)but-3-en-1-one (CID 123157041) is 1-(4-ethylpiperidin-1-yl)-3-methyl-2-(trifluoromethyl)but-3-en-1-one.
What is the SMILES notation for 1-(4-ethylpiperidin-1-yl)-3-methyl-2-(trifluoromethyl)but-3-en-1-one?
The canonical SMILES for 1-(4-ethylpiperidin-1-yl)-3-methyl-2-(trifluoromethyl)but-3-en-1-one is C=C(C)C(C(=O)N1CCC(CC)CC1)C(F)(F)F.
What is the InChIKey of 1-(4-ethylpiperidin-1-yl)-3-methyl-2-(trifluoromethyl)but-3-en-1-one?
The InChIKey is LQPRLEBTSFGJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO/c1-4-10-5-7-17(8-6-10)12(18)11(9(2)3)13(14,15)16/h10-11H,2,4-8H2,1,3H3.
What are the key properties of 1-(4-ethylpiperidin-1-yl)-3-methyl-2-(trifluoromethyl)but-3-en-1-one?
1-(4-ethylpiperidin-1-yl)-3-methyl-2-(trifluoromethyl)but-3-en-1-one has a molecular weight of 263.30 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylpiperidin-1-yl)-3-methyl-2-(trifluoromethyl)but-3-en-1-one is sourced from PubChem (CID 123157041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).