3-fluoro-6-hydroxy-6-methylcyclohexa-2,4-dien-1-one

C7H7FO2 — CID 134853867

IUPAC3-fluoro-6-hydroxy-6-methylcyclohexa-2,4-dien-1-one
SMILESCC1(O)C=CC(F)=CC1=O
InChIInChI=1S/C7H7FO2/c1-7(10)3-2-5(8)4-6(7)9/h2-4,10H,1H3
InChIKeyDZUOPIFGBZBTKR-UHFFFAOYSA-N
MW142.13 g/mol
LogP0.73
Rot. Bonds

About 3-fluoro-6-hydroxy-6-methylcyclohexa-2,4-dien-1-one

3-fluoro-6-hydroxy-6-methylcyclohexa-2,4-dien-1-one (PubChem CID 134853867) has the molecular formula C7H7FO2 and a molecular weight of 142.13 g/mol. Its IUPAC name is 3-fluoro-6-hydroxy-6-methylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name3-fluoro-6-hydroxy-6-methylcyclohexa-2,4-dien-1-one
PubChem CID134853867
Molecular FormulaC7H7FO2
Molecular Weight142.13 g/mol
Exact Mass142.04
IUPAC Name3-fluoro-6-hydroxy-6-methylcyclohexa-2,4-dien-1-one
SMILESCC1(O)C=CC(F)=CC1=O
InChIInChI=1S/C7H7FO2/c1-7(10)3-2-5(8)4-6(7)9/h2-4,10H,1H3
InChIKeyDZUOPIFGBZBTKR-UHFFFAOYSA-N
XLogP0.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.13
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-Hydroxy-6-(trifluoromethyl)cyclohexa-2,4-dien-1-one
CID 20062044
4-Fluoro-6-hydroxy-6-methylcyclohexa-2,4-dien-1-one
CID 66852089
5-Fluoro-6-hydroxy-6-methylcyclohexa-2,4-dien-1-one
CID 141226251
6-Fluoro-6-hydroxycyclohexa-2,4-dien-1-one
CID 141230749
6-Hydroxy-6-methylcyclohexa-2,4-dien-1-one
CID 21924208
6-Ethyl-6-hydroxycyclohexa-2,4-dien-1-one
CID 57085205
6-Hydroxy-6-methyl-4-prop-1-en-2-ylcyclohexa-2,4-dien-1-one
CID 175170748
6-Hydroxy-6-methyl-4-propan-2-ylcyclohexa-2,4-dien-1-one
CID 175459032
(6S)-6-hydroxy-6-methylcyclohexa-2,4-dien-1-one
CID 101374291
(6S)-6-hydroxy-6-methyl-3-propan-2-ylcyclohexa-2,4-dien-1-one
CID 101537304
CID 177502751
CID 177502751

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-6-hydroxy-6-methylcyclohexa-2,4-dien-1-one?
The IUPAC name of 3-fluoro-6-hydroxy-6-methylcyclohexa-2,4-dien-1-one (CID 134853867) is 3-fluoro-6-hydroxy-6-methylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 3-fluoro-6-hydroxy-6-methylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 3-fluoro-6-hydroxy-6-methylcyclohexa-2,4-dien-1-one is CC1(O)C=CC(F)=CC1=O.
What is the InChIKey of 3-fluoro-6-hydroxy-6-methylcyclohexa-2,4-dien-1-one?
The InChIKey is DZUOPIFGBZBTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7FO2/c1-7(10)3-2-5(8)4-6(7)9/h2-4,10H,1H3.
What are the key properties of 3-fluoro-6-hydroxy-6-methylcyclohexa-2,4-dien-1-one?
3-fluoro-6-hydroxy-6-methylcyclohexa-2,4-dien-1-one has a molecular weight of 142.13 g/mol, XLogP of 0.73, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-6-hydroxy-6-methylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 134853867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).