2-[4-(4,4-difluoropiperidin-1-yl)-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

C18H23F2NO3 — CID 67160009

IUPAC2-[4-(4,4-difluoropiperidin-1-yl)-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCCC(=O)N2CCC(F)(F)CC2)=C(C)C1=O
InChIInChI=1S/C18H23F2NO3/c1-11-12(2)17(24)14(13(3)16(11)23)5-4-6-15(22)21-9-7-18(19,20)8-10-21/h4-10H2,1-3H3
InChIKeyUAIPDZIGPZFKGL-UHFFFAOYSA-N
MW339.38 g/mol
LogP3.22
Rot. Bonds4

About 2-[4-(4,4-difluoropiperidin-1-yl)-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

2-[4-(4,4-difluoropiperidin-1-yl)-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 67160009) has the molecular formula C18H23F2NO3 and a molecular weight of 339.38 g/mol. Its IUPAC name is 2-[4-(4,4-difluoropiperidin-1-yl)-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[4-(4,4-difluoropiperidin-1-yl)-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID67160009
Molecular FormulaC18H23F2NO3
Molecular Weight339.38 g/mol
Exact Mass339.16
IUPAC Name2-[4-(4,4-difluoropiperidin-1-yl)-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCCC(=O)N2CCC(F)(F)CC2)=C(C)C1=O
InChIInChI=1S/C18H23F2NO3/c1-11-12(2)17(24)14(13(3)16(11)23)5-4-6-15(22)21-9-7-18(19,20)8-10-21/h4-10H2,1-3H3
InChIKeyUAIPDZIGPZFKGL-UHFFFAOYSA-N
XLogP3.22
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4-difluoropiperidin-1-yl)-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[4-(4,4-difluoropiperidin-1-yl)-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (CID 67160009) is 2-[4-(4,4-difluoropiperidin-1-yl)-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[4-(4,4-difluoropiperidin-1-yl)-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[4-(4,4-difluoropiperidin-1-yl)-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(CCCC(=O)N2CCC(F)(F)CC2)=C(C)C1=O.
What is the InChIKey of 2-[4-(4,4-difluoropiperidin-1-yl)-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is UAIPDZIGPZFKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2NO3/c1-11-12(2)17(24)14(13(3)16(11)23)5-4-6-15(22)21-9-7-18(19,20)8-10-21/h4-10H2,1-3H3.
What are the key properties of 2-[4-(4,4-difluoropiperidin-1-yl)-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
2-[4-(4,4-difluoropiperidin-1-yl)-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 339.38 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4-difluoropiperidin-1-yl)-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 67160009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).