1-[(3R)-5-fluoro-6-hydroxy-3-methylcyclohexa-1,5-dien-1-yl]ethanone

C9H11FO2 — CID 167074189

IUPAC1-[(3R)-5-fluoro-6-hydroxy-3-methylcyclohexa-1,5-dien-1-yl]ethanone
SMILESCC(=O)C1=C[C@H](C)CC(F)=C1O
InChIInChI=1S/C9H11FO2/c1-5-3-7(6(2)11)9(12)8(10)4-5/h3,5,12H,4H2,1-2H3/t5-/m0/s1
InChIKeyHDVCOFPSDDOSSE-YFKPBYRVSA-N
MW170.18 g/mol
LogP2.28
Rot. Bonds1

About 1-[(3R)-5-fluoro-6-hydroxy-3-methylcyclohexa-1,5-dien-1-yl]ethanone

1-[(3R)-5-fluoro-6-hydroxy-3-methylcyclohexa-1,5-dien-1-yl]ethanone (PubChem CID 167074189) has the molecular formula C9H11FO2 and a molecular weight of 170.18 g/mol. Its IUPAC name is 1-[(3R)-5-fluoro-6-hydroxy-3-methylcyclohexa-1,5-dien-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R)-5-fluoro-6-hydroxy-3-methylcyclohexa-1,5-dien-1-yl]ethanone
PubChem CID167074189
Molecular FormulaC9H11FO2
Molecular Weight170.18 g/mol
Exact Mass170.07
IUPAC Name1-[(3R)-5-fluoro-6-hydroxy-3-methylcyclohexa-1,5-dien-1-yl]ethanone
SMILESCC(=O)C1=C[C@H](C)CC(F)=C1O
InChIInChI=1S/C9H11FO2/c1-5-3-7(6(2)11)9(12)8(10)4-5/h3,5,12H,4H2,1-2H3/t5-/m0/s1
InChIKeyHDVCOFPSDDOSSE-YFKPBYRVSA-N
XLogP2.28
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 ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-5-fluoro-6-hydroxy-3-methylcyclohexa-1,5-dien-1-yl]ethanone?
The IUPAC name of 1-[(3R)-5-fluoro-6-hydroxy-3-methylcyclohexa-1,5-dien-1-yl]ethanone (CID 167074189) is 1-[(3R)-5-fluoro-6-hydroxy-3-methylcyclohexa-1,5-dien-1-yl]ethanone.
What is the SMILES notation for 1-[(3R)-5-fluoro-6-hydroxy-3-methylcyclohexa-1,5-dien-1-yl]ethanone?
The canonical SMILES for 1-[(3R)-5-fluoro-6-hydroxy-3-methylcyclohexa-1,5-dien-1-yl]ethanone is CC(=O)C1=C[C@H](C)CC(F)=C1O.
What is the InChIKey of 1-[(3R)-5-fluoro-6-hydroxy-3-methylcyclohexa-1,5-dien-1-yl]ethanone?
The InChIKey is HDVCOFPSDDOSSE-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H11FO2/c1-5-3-7(6(2)11)9(12)8(10)4-5/h3,5,12H,4H2,1-2H3/t5-/m0/s1.
What are the key properties of 1-[(3R)-5-fluoro-6-hydroxy-3-methylcyclohexa-1,5-dien-1-yl]ethanone?
1-[(3R)-5-fluoro-6-hydroxy-3-methylcyclohexa-1,5-dien-1-yl]ethanone has a molecular weight of 170.18 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-5-fluoro-6-hydroxy-3-methylcyclohexa-1,5-dien-1-yl]ethanone is sourced from PubChem (CID 167074189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).