1-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]but-3-en-1-one

C17H21F2NO2 — CID 23724064

IUPAC1-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]but-3-en-1-one
SMILESC=CCC(=O)N1CCCC(CO)(Cc2ccc(F)cc2F)C1
InChIInChI=1S/C17H21F2NO2/c1-2-4-16(22)20-8-3-7-17(11-20,12-21)10-13-5-6-14(18)9-15(13)19/h2,5-6,9,21H,1,3-4,7-8,10-12H2
InChIKeyPCYJAFNIZBWRLN-UHFFFAOYSA-N
MW309.36 g/mol
LogP2.68
Rot. Bonds5

About 1-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]but-3-en-1-one

1-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]but-3-en-1-one (PubChem CID 23724064) has the molecular formula C17H21F2NO2 and a molecular weight of 309.36 g/mol. Its IUPAC name is 1-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]but-3-en-1-one.

Molecular Properties

Compound Name1-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]but-3-en-1-one
PubChem CID23724064
Molecular FormulaC17H21F2NO2
Molecular Weight309.36 g/mol
Exact Mass309.15
IUPAC Name1-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]but-3-en-1-one
SMILESC=CCC(=O)N1CCCC(CO)(Cc2ccc(F)cc2F)C1
InChIInChI=1S/C17H21F2NO2/c1-2-4-16(22)20-8-3-7-17(11-20,12-21)10-13-5-6-14(18)9-15(13)19/h2,5-6,9,21H,1,3-4,7-8,10-12H2
InChIKeyPCYJAFNIZBWRLN-UHFFFAOYSA-N
XLogP2.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]but-3-en-1-one?
The IUPAC name of 1-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]but-3-en-1-one (CID 23724064) is 1-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]but-3-en-1-one.
What is the SMILES notation for 1-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]but-3-en-1-one?
The canonical SMILES for 1-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]but-3-en-1-one is C=CCC(=O)N1CCCC(CO)(Cc2ccc(F)cc2F)C1.
What is the InChIKey of 1-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]but-3-en-1-one?
The InChIKey is PCYJAFNIZBWRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NO2/c1-2-4-16(22)20-8-3-7-17(11-20,12-21)10-13-5-6-14(18)9-15(13)19/h2,5-6,9,21H,1,3-4,7-8,10-12H2.
What are the key properties of 1-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]but-3-en-1-one?
1-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]but-3-en-1-one has a molecular weight of 309.36 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]but-3-en-1-one is sourced from PubChem (CID 23724064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).