1-[1-(4-fluorocyclohexa-2,4-dien-1-yl)ethyl]-3-hydroxypiperidin-2-one

C13H18FNO2 — CID 143857807

IUPAC1-[1-(4-fluorocyclohexa-2,4-dien-1-yl)ethyl]-3-hydroxypiperidin-2-one
SMILESCC(C1C=CC(F)=CC1)N1CCCC(O)C1=O
InChIInChI=1S/C13H18FNO2/c1-9(10-4-6-11(14)7-5-10)15-8-2-3-12(16)13(15)17/h4,6-7,9-10,12,16H,2-3,5,8H2,1H3
InChIKeyROQRQSYXVLEBRR-UHFFFAOYSA-N
MW239.29 g/mol
LogP1.79
Rot. Bonds2

About 1-[1-(4-fluorocyclohexa-2,4-dien-1-yl)ethyl]-3-hydroxypiperidin-2-one

1-[1-(4-fluorocyclohexa-2,4-dien-1-yl)ethyl]-3-hydroxypiperidin-2-one (PubChem CID 143857807) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is 1-[1-(4-fluorocyclohexa-2,4-dien-1-yl)ethyl]-3-hydroxypiperidin-2-one.

Molecular Properties

Compound Name1-[1-(4-fluorocyclohexa-2,4-dien-1-yl)ethyl]-3-hydroxypiperidin-2-one
PubChem CID143857807
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Name1-[1-(4-fluorocyclohexa-2,4-dien-1-yl)ethyl]-3-hydroxypiperidin-2-one
SMILESCC(C1C=CC(F)=CC1)N1CCCC(O)C1=O
InChIInChI=1S/C13H18FNO2/c1-9(10-4-6-11(14)7-5-10)15-8-2-3-12(16)13(15)17/h4,6-7,9-10,12,16H,2-3,5,8H2,1H3
InChIKeyROQRQSYXVLEBRR-UHFFFAOYSA-N
XLogP1.79
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorocyclohexa-2,4-dien-1-yl)ethyl]-3-hydroxypiperidin-2-one?
The IUPAC name of 1-[1-(4-fluorocyclohexa-2,4-dien-1-yl)ethyl]-3-hydroxypiperidin-2-one (CID 143857807) is 1-[1-(4-fluorocyclohexa-2,4-dien-1-yl)ethyl]-3-hydroxypiperidin-2-one.
What is the SMILES notation for 1-[1-(4-fluorocyclohexa-2,4-dien-1-yl)ethyl]-3-hydroxypiperidin-2-one?
The canonical SMILES for 1-[1-(4-fluorocyclohexa-2,4-dien-1-yl)ethyl]-3-hydroxypiperidin-2-one is CC(C1C=CC(F)=CC1)N1CCCC(O)C1=O.
What is the InChIKey of 1-[1-(4-fluorocyclohexa-2,4-dien-1-yl)ethyl]-3-hydroxypiperidin-2-one?
The InChIKey is ROQRQSYXVLEBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-9(10-4-6-11(14)7-5-10)15-8-2-3-12(16)13(15)17/h4,6-7,9-10,12,16H,2-3,5,8H2,1H3.
What are the key properties of 1-[1-(4-fluorocyclohexa-2,4-dien-1-yl)ethyl]-3-hydroxypiperidin-2-one?
1-[1-(4-fluorocyclohexa-2,4-dien-1-yl)ethyl]-3-hydroxypiperidin-2-one has a molecular weight of 239.29 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorocyclohexa-2,4-dien-1-yl)ethyl]-3-hydroxypiperidin-2-one is sourced from PubChem (CID 143857807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).