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

C16H20FNO2 — CID 76941410

IUPAC3-(3-fluorophenyl)-1-[3-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one
SMILESO=C(C=Cc1cccc(F)c1)N1CCCC(CCO)C1
InChIInChI=1S/C16H20FNO2/c17-15-5-1-3-13(11-15)6-7-16(20)18-9-2-4-14(12-18)8-10-19/h1,3,5-7,11,14,19H,2,4,8-10,12H2
InChIKeyBIPLILAILXWQFK-UHFFFAOYSA-N
MW277.34 g/mol
LogP2.46
Rot. Bonds4

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

3-(3-fluorophenyl)-1-[3-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 76941410) has the molecular formula C16H20FNO2 and a molecular weight of 277.34 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-1-[3-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(3-fluorophenyl)-1-[3-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one
PubChem CID76941410
Molecular FormulaC16H20FNO2
Molecular Weight277.34 g/mol
Exact Mass277.15
IUPAC Name3-(3-fluorophenyl)-1-[3-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one
SMILESO=C(C=Cc1cccc(F)c1)N1CCCC(CCO)C1
InChIInChI=1S/C16H20FNO2/c17-15-5-1-3-13(11-15)6-7-16(20)18-9-2-4-14(12-18)8-10-19/h1,3,5-7,11,14,19H,2,4,8-10,12H2
InChIKeyBIPLILAILXWQFK-UHFFFAOYSA-N
XLogP2.46
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 52.46
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

(E)-3-(3-fluorophenyl)-1-[3-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 43422389
1-(3-aminopiperidin-1-yl)-3-(3-fluorophenyl)prop-2-en-1-one
CID 126795120
(E)-3-(3-fluorophenyl)-1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one
CID 107224874
(E)-3-(3-fluorophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 43415685
(E)-1-[3-(2-hydroxyethyl)piperidin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 55064849
3-(3-fluorophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 73010756
3-(2,3-dichlorophenyl)-1-[3-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one
CID 76941388
(E)-3-(3-chloro-4-fluorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 115775001
1-[3-(3-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 74868259
3-(3-fluorophenyl)-1-[(3S)-4-[3-(3-fluorophenyl)prop-2-enoyl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 78906132
1-[3-(3-fluorophenyl)prop-2-enoyl]azetidine-3-carboxylic acid
CID 77034563
(E)-3-(2-chloro-6-fluorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 115775080

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-1-[3-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(3-fluorophenyl)-1-[3-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one (CID 76941410) is 3-(3-fluorophenyl)-1-[3-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(3-fluorophenyl)-1-[3-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(3-fluorophenyl)-1-[3-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one is O=C(C=Cc1cccc(F)c1)N1CCCC(CCO)C1.
What is the InChIKey of 3-(3-fluorophenyl)-1-[3-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is BIPLILAILXWQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO2/c17-15-5-1-3-13(11-15)6-7-16(20)18-9-2-4-14(12-18)8-10-19/h1,3,5-7,11,14,19H,2,4,8-10,12H2.
What are the key properties of 3-(3-fluorophenyl)-1-[3-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one?
3-(3-fluorophenyl)-1-[3-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 277.34 g/mol, XLogP of 2.46, 4 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-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 76941410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).