[4-hydroxy-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl] acetate

C9H9F3O3 — CID 167074340

IUPAC[4-hydroxy-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl] acetate
SMILESCC(=O)OC1=CCC(O)C(C(F)(F)F)=C1
InChIInChI=1S/C9H9F3O3/c1-5(13)15-6-2-3-8(14)7(4-6)9(10,11)12/h2,4,8,14H,3H2,1H3
InChIKeyULWQIRZSWGJVNS-UHFFFAOYSA-N
MW222.16 g/mol
LogP1.69
Rot. Bonds1

About [4-hydroxy-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl] acetate

[4-hydroxy-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl] acetate (PubChem CID 167074340) has the molecular formula C9H9F3O3 and a molecular weight of 222.16 g/mol. Its IUPAC name is [4-hydroxy-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl] acetate.

Molecular Properties

Compound Name[4-hydroxy-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl] acetate
PubChem CID167074340
Molecular FormulaC9H9F3O3
Molecular Weight222.16 g/mol
Exact Mass222.05
IUPAC Name[4-hydroxy-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl] acetate
SMILESCC(=O)OC1=CCC(O)C(C(F)(F)F)=C1
InChIInChI=1S/C9H9F3O3/c1-5(13)15-6-2-3-8(14)7(4-6)9(10,11)12/h2,4,8,14H,3H2,1H3
InChIKeyULWQIRZSWGJVNS-UHFFFAOYSA-N
XLogP1.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.16
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl] acetate?
The IUPAC name of [4-hydroxy-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl] acetate (CID 167074340) is [4-hydroxy-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl] acetate.
What is the SMILES notation for [4-hydroxy-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl] acetate?
The canonical SMILES for [4-hydroxy-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl] acetate is CC(=O)OC1=CCC(O)C(C(F)(F)F)=C1.
What is the InChIKey of [4-hydroxy-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl] acetate?
The InChIKey is ULWQIRZSWGJVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O3/c1-5(13)15-6-2-3-8(14)7(4-6)9(10,11)12/h2,4,8,14H,3H2,1H3.
What are the key properties of [4-hydroxy-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl] acetate?
[4-hydroxy-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl] acetate has a molecular weight of 222.16 g/mol, XLogP of 1.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl] acetate is sourced from PubChem (CID 167074340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).