methyl 5-hydroxy-5-methyl-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate

C10H11F3O3 — CID 167074377

IUPACmethyl 5-hydroxy-5-methyl-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=C(C(F)(F)F)C(C)(O)C1
InChIInChI=1S/C10H11F3O3/c1-9(15)5-6(8(14)16-2)3-4-7(9)10(11,12)13/h3-4,15H,5H2,1-2H3
InChIKeyTZLNXVJBTKEFKW-UHFFFAOYSA-N
MW236.19 g/mol
LogP1.73
Rot. Bonds1

About methyl 5-hydroxy-5-methyl-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate

methyl 5-hydroxy-5-methyl-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate (PubChem CID 167074377) has the molecular formula C10H11F3O3 and a molecular weight of 236.19 g/mol. Its IUPAC name is methyl 5-hydroxy-5-methyl-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-hydroxy-5-methyl-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
PubChem CID167074377
Molecular FormulaC10H11F3O3
Molecular Weight236.19 g/mol
Exact Mass236.07
IUPAC Namemethyl 5-hydroxy-5-methyl-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=C(C(F)(F)F)C(C)(O)C1
InChIInChI=1S/C10H11F3O3/c1-9(15)5-6(8(14)16-2)3-4-7(9)10(11,12)13/h3-4,15H,5H2,1-2H3
InChIKeyTZLNXVJBTKEFKW-UHFFFAOYSA-N
XLogP1.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-hydroxy-5-methyl-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of methyl 5-hydroxy-5-methyl-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate (CID 167074377) is methyl 5-hydroxy-5-methyl-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 5-hydroxy-5-methyl-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 5-hydroxy-5-methyl-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate is COC(=O)C1=CC=C(C(F)(F)F)C(C)(O)C1.
What is the InChIKey of methyl 5-hydroxy-5-methyl-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate?
The InChIKey is TZLNXVJBTKEFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3O3/c1-9(15)5-6(8(14)16-2)3-4-7(9)10(11,12)13/h3-4,15H,5H2,1-2H3.
What are the key properties of methyl 5-hydroxy-5-methyl-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate?
methyl 5-hydroxy-5-methyl-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate has a molecular weight of 236.19 g/mol, XLogP of 1.73, 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-methyl-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 167074377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).