1-(6-fluoro-3-hydroxy-6-methylcyclohexa-1,3-dien-1-yl)ethanone

C9H11FO2 — CID 168971809

IUPAC1-(6-fluoro-3-hydroxy-6-methylcyclohexa-1,3-dien-1-yl)ethanone
SMILESCC(=O)C1=CC(O)=CCC1(C)F
InChIInChI=1S/C9H11FO2/c1-6(11)8-5-7(12)3-4-9(8,2)10/h3,5,12H,4H2,1-2H3
InChIKeyRGALIDDGLNGGBY-UHFFFAOYSA-N
MW170.18 g/mol
LogP2.08
Rot. Bonds1

About 1-(6-fluoro-3-hydroxy-6-methylcyclohexa-1,3-dien-1-yl)ethanone

1-(6-fluoro-3-hydroxy-6-methylcyclohexa-1,3-dien-1-yl)ethanone (PubChem CID 168971809) has the molecular formula C9H11FO2 and a molecular weight of 170.18 g/mol. Its IUPAC name is 1-(6-fluoro-3-hydroxy-6-methylcyclohexa-1,3-dien-1-yl)ethanone.

Molecular Properties

Compound Name1-(6-fluoro-3-hydroxy-6-methylcyclohexa-1,3-dien-1-yl)ethanone
PubChem CID168971809
Molecular FormulaC9H11FO2
Molecular Weight170.18 g/mol
Exact Mass170.07
IUPAC Name1-(6-fluoro-3-hydroxy-6-methylcyclohexa-1,3-dien-1-yl)ethanone
SMILESCC(=O)C1=CC(O)=CCC1(C)F
InChIInChI=1S/C9H11FO2/c1-6(11)8-5-7(12)3-4-9(8,2)10/h3,5,12H,4H2,1-2H3
InChIKeyRGALIDDGLNGGBY-UHFFFAOYSA-N
XLogP2.08
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.18
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(6-fluoro-3-hydroxy-6-methylcyclohexa-1,3-dien-1-yl)ethanone?
The IUPAC name of 1-(6-fluoro-3-hydroxy-6-methylcyclohexa-1,3-dien-1-yl)ethanone (CID 168971809) is 1-(6-fluoro-3-hydroxy-6-methylcyclohexa-1,3-dien-1-yl)ethanone.
What is the SMILES notation for 1-(6-fluoro-3-hydroxy-6-methylcyclohexa-1,3-dien-1-yl)ethanone?
The canonical SMILES for 1-(6-fluoro-3-hydroxy-6-methylcyclohexa-1,3-dien-1-yl)ethanone is CC(=O)C1=CC(O)=CCC1(C)F.
What is the InChIKey of 1-(6-fluoro-3-hydroxy-6-methylcyclohexa-1,3-dien-1-yl)ethanone?
The InChIKey is RGALIDDGLNGGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FO2/c1-6(11)8-5-7(12)3-4-9(8,2)10/h3,5,12H,4H2,1-2H3.
What are the key properties of 1-(6-fluoro-3-hydroxy-6-methylcyclohexa-1,3-dien-1-yl)ethanone?
1-(6-fluoro-3-hydroxy-6-methylcyclohexa-1,3-dien-1-yl)ethanone has a molecular weight of 170.18 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoro-3-hydroxy-6-methylcyclohexa-1,3-dien-1-yl)ethanone is sourced from PubChem (CID 168971809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).