1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one

C18H22F3NO2 — CID 111470248

IUPAC1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one
SMILESCC(=CC(=O)N1CCC(C(C)O)CC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H22F3NO2/c1-12(15-4-3-5-16(11-15)18(19,20)21)10-17(24)22-8-6-14(7-9-22)13(2)23/h3-5,10-11,13-14,23H,6-9H2,1-2H3
InChIKeyXWHDKVCDZSVGKO-UHFFFAOYSA-N
MW341.37 g/mol
LogP3.73
Rot. Bonds3

About 1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one

1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one (PubChem CID 111470248) has the molecular formula C18H22F3NO2 and a molecular weight of 341.37 g/mol. Its IUPAC name is 1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one.

Molecular Properties

Compound Name1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one
PubChem CID111470248
Molecular FormulaC18H22F3NO2
Molecular Weight341.37 g/mol
Exact Mass341.16
IUPAC Name1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one
SMILESCC(=CC(=O)N1CCC(C(C)O)CC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H22F3NO2/c1-12(15-4-3-5-16(11-15)18(19,20)21)10-17(24)22-8-6-14(7-9-22)13(2)23/h3-5,10-11,13-14,23H,6-9H2,1-2H3
InChIKeyXWHDKVCDZSVGKO-UHFFFAOYSA-N
XLogP3.73
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(3S)-3-aminopyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one
CID 126776079
(4-propan-2-ylpiperidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 21025548
[4-(1-chloroethyl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 106839086
[4-(1-aminoethyl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 63595842
(Z)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one
CID 75408067
4-(1-hydroxyethyl)-N-[2-methyl-5-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 111566336
(2R)-2-hydroxy-1-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one
CID 70722941
N-(1-methylsulfonylpropan-2-yl)-3-[3-(trifluoromethyl)phenyl]but-2-enamide
CID 71994715
3-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylbenzoic acid
CID 106835672
1-(4-methylpiperidin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 78768057
(3-methylpiperidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 78783825
(3-aminopyrrolidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119483027

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one?
The IUPAC name of 1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one (CID 111470248) is 1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one.
What is the SMILES notation for 1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one?
The canonical SMILES for 1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one is CC(=CC(=O)N1CCC(C(C)O)CC1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one?
The InChIKey is XWHDKVCDZSVGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3NO2/c1-12(15-4-3-5-16(11-15)18(19,20)21)10-17(24)22-8-6-14(7-9-22)13(2)23/h3-5,10-11,13-14,23H,6-9H2,1-2H3.
What are the key properties of 1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one?
1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one has a molecular weight of 341.37 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one is sourced from PubChem (CID 111470248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).