methyl 3,6-difluoro-5-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylate

C9H10F2O3 — CID 167074380

IUPACmethyl 3,6-difluoro-5-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC(F)=CC(C)(O)C1F
InChIInChI=1S/C9H10F2O3/c1-9(13)4-5(10)3-6(7(9)11)8(12)14-2/h3-4,7,13H,1-2H3
InChIKeyISWYGIOALMNKBE-UHFFFAOYSA-N
MW204.17 g/mol
LogP1.04
Rot. Bonds1

About methyl 3,6-difluoro-5-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylate

methyl 3,6-difluoro-5-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylate (PubChem CID 167074380) has the molecular formula C9H10F2O3 and a molecular weight of 204.17 g/mol. Its IUPAC name is methyl 3,6-difluoro-5-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3,6-difluoro-5-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylate
PubChem CID167074380
Molecular FormulaC9H10F2O3
Molecular Weight204.17 g/mol
Exact Mass204.06
IUPAC Namemethyl 3,6-difluoro-5-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC(F)=CC(C)(O)C1F
InChIInChI=1S/C9H10F2O3/c1-9(13)4-5(10)3-6(7(9)11)8(12)14-2/h3-4,7,13H,1-2H3
InChIKeyISWYGIOALMNKBE-UHFFFAOYSA-N
XLogP1.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.17
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3,6-difluoro-5-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of methyl 3,6-difluoro-5-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylate (CID 167074380) is methyl 3,6-difluoro-5-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 3,6-difluoro-5-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 3,6-difluoro-5-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylate is COC(=O)C1=CC(F)=CC(C)(O)C1F.
What is the InChIKey of methyl 3,6-difluoro-5-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylate?
The InChIKey is ISWYGIOALMNKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2O3/c1-9(13)4-5(10)3-6(7(9)11)8(12)14-2/h3-4,7,13H,1-2H3.
What are the key properties of methyl 3,6-difluoro-5-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylate?
methyl 3,6-difluoro-5-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylate has a molecular weight of 204.17 g/mol, XLogP of 1.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,6-difluoro-5-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 167074380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).