3,6-bis(1-fluorobutyl)-4-methoxycyclohexa-3,5-diene-1,2-dione

C15H20F2O3 — CID 67797559

IUPAC3,6-bis(1-fluorobutyl)-4-methoxycyclohexa-3,5-diene-1,2-dione
SMILESCCCC(F)C1=CC(OC)=C(C(F)CCC)C(=O)C1=O
InChIInChI=1S/C15H20F2O3/c1-4-6-10(16)9-8-12(20-3)13(11(17)7-5-2)15(19)14(9)18/h8,10-11H,4-7H2,1-3H3
InChIKeyNPMCIXOUDKTPST-UHFFFAOYSA-N
MW286.32 g/mol
LogP3.24
Rot. Bonds7

About 3,6-bis(1-fluorobutyl)-4-methoxycyclohexa-3,5-diene-1,2-dione

3,6-bis(1-fluorobutyl)-4-methoxycyclohexa-3,5-diene-1,2-dione (PubChem CID 67797559) has the molecular formula C15H20F2O3 and a molecular weight of 286.32 g/mol. Its IUPAC name is 3,6-bis(1-fluorobutyl)-4-methoxycyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name3,6-bis(1-fluorobutyl)-4-methoxycyclohexa-3,5-diene-1,2-dione
PubChem CID67797559
Molecular FormulaC15H20F2O3
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Name3,6-bis(1-fluorobutyl)-4-methoxycyclohexa-3,5-diene-1,2-dione
SMILESCCCC(F)C1=CC(OC)=C(C(F)CCC)C(=O)C1=O
InChIInChI=1S/C15H20F2O3/c1-4-6-10(16)9-8-12(20-3)13(11(17)7-5-2)15(19)14(9)18/h8,10-11H,4-7H2,1-3H3
InChIKeyNPMCIXOUDKTPST-UHFFFAOYSA-N
XLogP3.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6-bis(1-fluorobutyl)-4-methoxycyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 3,6-bis(1-fluorobutyl)-4-methoxycyclohexa-3,5-diene-1,2-dione (CID 67797559) is 3,6-bis(1-fluorobutyl)-4-methoxycyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 3,6-bis(1-fluorobutyl)-4-methoxycyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 3,6-bis(1-fluorobutyl)-4-methoxycyclohexa-3,5-diene-1,2-dione is CCCC(F)C1=CC(OC)=C(C(F)CCC)C(=O)C1=O.
What is the InChIKey of 3,6-bis(1-fluorobutyl)-4-methoxycyclohexa-3,5-diene-1,2-dione?
The InChIKey is NPMCIXOUDKTPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2O3/c1-4-6-10(16)9-8-12(20-3)13(11(17)7-5-2)15(19)14(9)18/h8,10-11H,4-7H2,1-3H3.
What are the key properties of 3,6-bis(1-fluorobutyl)-4-methoxycyclohexa-3,5-diene-1,2-dione?
3,6-bis(1-fluorobutyl)-4-methoxycyclohexa-3,5-diene-1,2-dione has a molecular weight of 286.32 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(1-fluorobutyl)-4-methoxycyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 67797559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).