methyl 5-hydroxy-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate

C9H9F3O3 — CID 150369824

IUPACmethyl 5-hydroxy-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=CC(O)(C(F)(F)F)C1
InChIInChI=1S/C9H9F3O3/c1-15-7(13)6-3-2-4-8(14,5-6)9(10,11)12/h2-4,14H,5H2,1H3
InChIKeyGXMPBFWTEAZHAA-UHFFFAOYSA-N
MW222.16 g/mol
LogP1.34
Rot. Bonds1

About methyl 5-hydroxy-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate

methyl 5-hydroxy-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate (PubChem CID 150369824) has the molecular formula C9H9F3O3 and a molecular weight of 222.16 g/mol. Its IUPAC name is methyl 5-hydroxy-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-hydroxy-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
PubChem CID150369824
Molecular FormulaC9H9F3O3
Molecular Weight222.16 g/mol
Exact Mass222.05
IUPAC Namemethyl 5-hydroxy-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=CC(O)(C(F)(F)F)C1
InChIInChI=1S/C9H9F3O3/c1-15-7(13)6-3-2-4-8(14,5-6)9(10,11)12/h2-4,14H,5H2,1H3
InChIKeyGXMPBFWTEAZHAA-UHFFFAOYSA-N
XLogP1.34
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 ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 5-hydroxy-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-hydroxy-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of methyl 5-hydroxy-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate (CID 150369824) is methyl 5-hydroxy-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 5-hydroxy-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 5-hydroxy-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate is COC(=O)C1=CC=CC(O)(C(F)(F)F)C1.
What is the InChIKey of methyl 5-hydroxy-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate?
The InChIKey is GXMPBFWTEAZHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O3/c1-15-7(13)6-3-2-4-8(14,5-6)9(10,11)12/h2-4,14H,5H2,1H3.
What are the key properties of methyl 5-hydroxy-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate?
methyl 5-hydroxy-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate has a molecular weight of 222.16 g/mol, XLogP of 1.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-hydroxy-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 150369824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).