1-[6-hydroxy-6-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethanone

C10H11F3O2 — CID 167074193

IUPAC1-[6-hydroxy-6-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethanone
SMILESCC(=O)C1=CC(C(F)(F)F)=CCC1(C)O
InChIInChI=1S/C10H11F3O2/c1-6(14)8-5-7(10(11,12)13)3-4-9(8,2)15/h3,5,15H,4H2,1-2H3
InChIKeyOYHFCBSHTHHMTC-UHFFFAOYSA-N
MW220.19 g/mol
LogP2.15
Rot. Bonds1

About 1-[6-hydroxy-6-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethanone

1-[6-hydroxy-6-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethanone (PubChem CID 167074193) has the molecular formula C10H11F3O2 and a molecular weight of 220.19 g/mol. Its IUPAC name is 1-[6-hydroxy-6-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethanone.

Molecular Properties

Compound Name1-[6-hydroxy-6-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethanone
PubChem CID167074193
Molecular FormulaC10H11F3O2
Molecular Weight220.19 g/mol
Exact Mass220.07
IUPAC Name1-[6-hydroxy-6-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethanone
SMILESCC(=O)C1=CC(C(F)(F)F)=CCC1(C)O
InChIInChI=1S/C10H11F3O2/c1-6(14)8-5-7(10(11,12)13)3-4-9(8,2)15/h3,5,15H,4H2,1-2H3
InChIKeyOYHFCBSHTHHMTC-UHFFFAOYSA-N
XLogP2.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.19
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-Hydroxy-2,6-dimethyl-5-(trifluoromethyl)cyclohex-2-en-1-one
CID 11413109
2-Ethyl-6-hydroxy-6-(trifluoromethyl)cyclohexa-2,4-dien-1-one
CID 20061923
2,4-Diethyl-6-hydroxy-6-(trifluoromethyl)cyclohexa-2,4-dien-1-one
CID 20061937
1-[(1R)-3-fluoro-1-hydroxycyclohexa-2,4-dien-1-yl]propan-2-one
CID 70268674
1-[2-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)-5-methylcyclohexa-1,3-dien-1-yl]ethanone
CID 167074354
6-Hydroxy-2,5,6-trimethylcyclohexa-2,4-dien-1-one
CID 12264347
5-Hydroxy-5-isopropenyl-2-methyl-2-cyclohexen-1-one
CID 24974693
1-[(1S)-1-hydroxy-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanone
CID 97049524
1-[(1R)-1-hydroxy-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanone
CID 97049525
1-(6-Fluoro-3-hydroxy-6-methylcyclohexa-1,3-dien-1-yl)ethanone
CID 168971809
1-(1-Hydroxycyclohexa-2,4-dien-1-yl)propan-2-one
CID 71774407
1-(3-Bromo-6-hydroxy-6-methylcyclohexa-1,3-dien-1-yl)ethanone
CID 163973209

Frequently Asked Questions

What is the IUPAC name of 1-[6-hydroxy-6-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethanone?
The IUPAC name of 1-[6-hydroxy-6-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethanone (CID 167074193) is 1-[6-hydroxy-6-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethanone.
What is the SMILES notation for 1-[6-hydroxy-6-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethanone?
The canonical SMILES for 1-[6-hydroxy-6-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethanone is CC(=O)C1=CC(C(F)(F)F)=CCC1(C)O.
What is the InChIKey of 1-[6-hydroxy-6-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethanone?
The InChIKey is OYHFCBSHTHHMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3O2/c1-6(14)8-5-7(10(11,12)13)3-4-9(8,2)15/h3,5,15H,4H2,1-2H3.
What are the key properties of 1-[6-hydroxy-6-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethanone?
1-[6-hydroxy-6-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethanone has a molecular weight of 220.19 g/mol, XLogP of 2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-hydroxy-6-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethanone is sourced from PubChem (CID 167074193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).