3-(3,5-difluorophenyl)-1-[4-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one

C16H19F2NO2 — CID 123655578

IUPAC3-(3,5-difluorophenyl)-1-[4-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one
SMILESO=C(C=Cc1cc(F)cc(F)c1)N1CCC(CCO)CC1
InChIInChI=1S/C16H19F2NO2/c17-14-9-13(10-15(18)11-14)1-2-16(21)19-6-3-12(4-7-19)5-8-20/h1-2,9-12,20H,3-8H2
InChIKeyQKTVXOQLDFYAID-UHFFFAOYSA-N
MW295.33 g/mol
LogP2.60
Rot. Bonds4

About 3-(3,5-difluorophenyl)-1-[4-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one

3-(3,5-difluorophenyl)-1-[4-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 123655578) has the molecular formula C16H19F2NO2 and a molecular weight of 295.33 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)-1-[4-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(3,5-difluorophenyl)-1-[4-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one
PubChem CID123655578
Molecular FormulaC16H19F2NO2
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Name3-(3,5-difluorophenyl)-1-[4-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one
SMILESO=C(C=Cc1cc(F)cc(F)c1)N1CCC(CCO)CC1
InChIInChI=1S/C16H19F2NO2/c17-14-9-13(10-15(18)11-14)1-2-16(21)19-6-3-12(4-7-19)5-8-20/h1-2,9-12,20H,3-8H2
InChIKeyQKTVXOQLDFYAID-UHFFFAOYSA-N
XLogP2.60
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 52.60
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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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenyl)-1-[4-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(3,5-difluorophenyl)-1-[4-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one (CID 123655578) is 3-(3,5-difluorophenyl)-1-[4-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(3,5-difluorophenyl)-1-[4-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(3,5-difluorophenyl)-1-[4-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one is O=C(C=Cc1cc(F)cc(F)c1)N1CCC(CCO)CC1.
What is the InChIKey of 3-(3,5-difluorophenyl)-1-[4-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is QKTVXOQLDFYAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO2/c17-14-9-13(10-15(18)11-14)1-2-16(21)19-6-3-12(4-7-19)5-8-20/h1-2,9-12,20H,3-8H2.
What are the key properties of 3-(3,5-difluorophenyl)-1-[4-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one?
3-(3,5-difluorophenyl)-1-[4-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 295.33 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluorophenyl)-1-[4-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 123655578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).