3-(3-fluorophenyl)-1-[3-(1-hydroxyethyl)piperidin-1-yl]but-2-en-1-one

C17H22FNO2 — CID 71912271

IUPAC3-(3-fluorophenyl)-1-[3-(1-hydroxyethyl)piperidin-1-yl]but-2-en-1-one
SMILESCC(=CC(=O)N1CCCC(C(C)O)C1)c1cccc(F)c1
InChIInChI=1S/C17H22FNO2/c1-12(14-5-3-7-16(18)10-14)9-17(21)19-8-4-6-15(11-19)13(2)20/h3,5,7,9-10,13,15,20H,4,6,8,11H2,1-2H3
InChIKeyZWXROLOYOFKSTJ-UHFFFAOYSA-N
MW291.37 g/mol
LogP2.85
Rot. Bonds3

About 3-(3-fluorophenyl)-1-[3-(1-hydroxyethyl)piperidin-1-yl]but-2-en-1-one

3-(3-fluorophenyl)-1-[3-(1-hydroxyethyl)piperidin-1-yl]but-2-en-1-one (PubChem CID 71912271) has the molecular formula C17H22FNO2 and a molecular weight of 291.37 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-1-[3-(1-hydroxyethyl)piperidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name3-(3-fluorophenyl)-1-[3-(1-hydroxyethyl)piperidin-1-yl]but-2-en-1-one
PubChem CID71912271
Molecular FormulaC17H22FNO2
Molecular Weight291.37 g/mol
Exact Mass291.16
IUPAC Name3-(3-fluorophenyl)-1-[3-(1-hydroxyethyl)piperidin-1-yl]but-2-en-1-one
SMILESCC(=CC(=O)N1CCCC(C(C)O)C1)c1cccc(F)c1
InChIInChI=1S/C17H22FNO2/c1-12(14-5-3-7-16(18)10-14)9-17(21)19-8-4-6-15(11-19)13(2)20/h3,5,7,9-10,13,15,20H,4,6,8,11H2,1-2H3
InChIKeyZWXROLOYOFKSTJ-UHFFFAOYSA-N
XLogP2.85
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(3-fluorophenyl)-1-[3-(1-hydroxyethyl)piperidin-1-yl]but-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-3-(3-fluorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]but-2-en-1-one
CID 111561537
1-(3-aminopyrrolidin-1-yl)-3-(3-fluorophenyl)but-2-en-1-one
CID 126772035
N-[1-[(E)-3-(3-fluorophenyl)but-2-enoyl]pyrrolidin-3-yl]methanesulfonamide
CID 132969892
1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one
CID 111470248
4-[3-(1-aminoethyl)piperidin-1-yl]-1-(3-fluorophenyl)-2-methylbutane-1,4-dione
CID 119593688
1-(3-hydroxypiperidin-1-yl)-3-(3-methoxyphenyl)but-2-en-1-one
CID 111911916
N-[4-(3-fluorophenyl)butan-2-yl]-3-(1-hydroxyethyl)pyrrolidine-1-carboxamide
CID 86788751
[2-(3-fluorophenyl)cyclopropyl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110023626
[1-(3-fluorophenyl)pyrazol-3-yl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110023506
(E)-4-[(3S)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]-4-oxobut-2-enoic acid
CID 129495886
(2,5-difluorophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 112627195
(E)-3-[3-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enoic acid
CID 115966680

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-1-[3-(1-hydroxyethyl)piperidin-1-yl]but-2-en-1-one?
The IUPAC name of 3-(3-fluorophenyl)-1-[3-(1-hydroxyethyl)piperidin-1-yl]but-2-en-1-one (CID 71912271) is 3-(3-fluorophenyl)-1-[3-(1-hydroxyethyl)piperidin-1-yl]but-2-en-1-one.
What is the SMILES notation for 3-(3-fluorophenyl)-1-[3-(1-hydroxyethyl)piperidin-1-yl]but-2-en-1-one?
The canonical SMILES for 3-(3-fluorophenyl)-1-[3-(1-hydroxyethyl)piperidin-1-yl]but-2-en-1-one is CC(=CC(=O)N1CCCC(C(C)O)C1)c1cccc(F)c1.
What is the InChIKey of 3-(3-fluorophenyl)-1-[3-(1-hydroxyethyl)piperidin-1-yl]but-2-en-1-one?
The InChIKey is ZWXROLOYOFKSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO2/c1-12(14-5-3-7-16(18)10-14)9-17(21)19-8-4-6-15(11-19)13(2)20/h3,5,7,9-10,13,15,20H,4,6,8,11H2,1-2H3.
What are the key properties of 3-(3-fluorophenyl)-1-[3-(1-hydroxyethyl)piperidin-1-yl]but-2-en-1-one?
3-(3-fluorophenyl)-1-[3-(1-hydroxyethyl)piperidin-1-yl]but-2-en-1-one has a molecular weight of 291.37 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-1-[3-(1-hydroxyethyl)piperidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 71912271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).