6-fluoro-3,5-dimethoxycyclohexa-2,4-dien-1-one

C8H9FO3 — CID 130027176

IUPAC6-fluoro-3,5-dimethoxycyclohexa-2,4-dien-1-one
SMILESCOC1=CC(=O)C(F)C(OC)=C1
InChIInChI=1S/C8H9FO3/c1-11-5-3-6(10)8(9)7(4-5)12-2/h3-4,8H,1-2H3
InChIKeyLWHZZKUFMKSCMG-UHFFFAOYSA-N
MW172.15 g/mol
LogP0.97
Rot. Bonds2

About 6-fluoro-3,5-dimethoxycyclohexa-2,4-dien-1-one

6-fluoro-3,5-dimethoxycyclohexa-2,4-dien-1-one (PubChem CID 130027176) has the molecular formula C8H9FO3 and a molecular weight of 172.15 g/mol. Its IUPAC name is 6-fluoro-3,5-dimethoxycyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name6-fluoro-3,5-dimethoxycyclohexa-2,4-dien-1-one
PubChem CID130027176
Molecular FormulaC8H9FO3
Molecular Weight172.15 g/mol
Exact Mass172.05
IUPAC Name6-fluoro-3,5-dimethoxycyclohexa-2,4-dien-1-one
SMILESCOC1=CC(=O)C(F)C(OC)=C1
InChIInChI=1S/C8H9FO3/c1-11-5-3-6(10)8(9)7(4-5)12-2/h3-4,8H,1-2H3
InChIKeyLWHZZKUFMKSCMG-UHFFFAOYSA-N
XLogP0.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.15
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3,5-dimethoxycyclohexa-2,4-dien-1-one?
The IUPAC name of 6-fluoro-3,5-dimethoxycyclohexa-2,4-dien-1-one (CID 130027176) is 6-fluoro-3,5-dimethoxycyclohexa-2,4-dien-1-one.
What is the SMILES notation for 6-fluoro-3,5-dimethoxycyclohexa-2,4-dien-1-one?
The canonical SMILES for 6-fluoro-3,5-dimethoxycyclohexa-2,4-dien-1-one is COC1=CC(=O)C(F)C(OC)=C1.
What is the InChIKey of 6-fluoro-3,5-dimethoxycyclohexa-2,4-dien-1-one?
The InChIKey is LWHZZKUFMKSCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FO3/c1-11-5-3-6(10)8(9)7(4-5)12-2/h3-4,8H,1-2H3.
What are the key properties of 6-fluoro-3,5-dimethoxycyclohexa-2,4-dien-1-one?
6-fluoro-3,5-dimethoxycyclohexa-2,4-dien-1-one has a molecular weight of 172.15 g/mol, XLogP of 0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3,5-dimethoxycyclohexa-2,4-dien-1-one is sourced from PubChem (CID 130027176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).