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

C7H7FO2 — CID 141226251

IUPAC5-fluoro-6-hydroxy-6-methylcyclohexa-2,4-dien-1-one
SMILESCC1(O)C(=O)C=CC=C1F
InChIInChI=1S/C7H7FO2/c1-7(10)5(8)3-2-4-6(7)9/h2-4,10H,1H3
InChIKeyFHBNRVSTABAVIC-UHFFFAOYSA-N
MW142.13 g/mol
LogP0.73
Rot. Bonds

About 5-fluoro-6-hydroxy-6-methylcyclohexa-2,4-dien-1-one

5-fluoro-6-hydroxy-6-methylcyclohexa-2,4-dien-1-one (PubChem CID 141226251) has the molecular formula C7H7FO2 and a molecular weight of 142.13 g/mol. Its IUPAC name is 5-fluoro-6-hydroxy-6-methylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name5-fluoro-6-hydroxy-6-methylcyclohexa-2,4-dien-1-one
PubChem CID141226251
Molecular FormulaC7H7FO2
Molecular Weight142.13 g/mol
Exact Mass142.04
IUPAC Name5-fluoro-6-hydroxy-6-methylcyclohexa-2,4-dien-1-one
SMILESCC1(O)C(=O)C=CC=C1F
InChIInChI=1S/C7H7FO2/c1-7(10)5(8)3-2-4-6(7)9/h2-4,10H,1H3
InChIKeyFHBNRVSTABAVIC-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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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-hydroxy-6-methylcyclohexa-2,4-dien-1-one?
The IUPAC name of 5-fluoro-6-hydroxy-6-methylcyclohexa-2,4-dien-1-one (CID 141226251) is 5-fluoro-6-hydroxy-6-methylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 5-fluoro-6-hydroxy-6-methylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 5-fluoro-6-hydroxy-6-methylcyclohexa-2,4-dien-1-one is CC1(O)C(=O)C=CC=C1F.
What is the InChIKey of 5-fluoro-6-hydroxy-6-methylcyclohexa-2,4-dien-1-one?
The InChIKey is FHBNRVSTABAVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7FO2/c1-7(10)5(8)3-2-4-6(7)9/h2-4,10H,1H3.
What are the key properties of 5-fluoro-6-hydroxy-6-methylcyclohexa-2,4-dien-1-one?
5-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 5-fluoro-6-hydroxy-6-methylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 141226251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).