methyl (3,4,6-trifluoro-2-methylphenyl) carbonate

C9H7F3O3 — CID 137390650

IUPACmethyl (3,4,6-trifluoro-2-methylphenyl) carbonate
SMILESCOC(=O)Oc1c(F)cc(F)c(F)c1C
InChIInChI=1S/C9H7F3O3/c1-4-7(12)5(10)3-6(11)8(4)15-9(13)14-2/h3H,1-2H3
InChIKeyJLDBVJSVCTWKRH-UHFFFAOYSA-N
MW220.15 g/mol
LogP2.56
Rot. Bonds1

About methyl (3,4,6-trifluoro-2-methylphenyl) carbonate

methyl (3,4,6-trifluoro-2-methylphenyl) carbonate (PubChem CID 137390650) has the molecular formula C9H7F3O3 and a molecular weight of 220.15 g/mol. Its IUPAC name is methyl (3,4,6-trifluoro-2-methylphenyl) carbonate.

Molecular Properties

Compound Namemethyl (3,4,6-trifluoro-2-methylphenyl) carbonate
PubChem CID137390650
Molecular FormulaC9H7F3O3
Molecular Weight220.15 g/mol
Exact Mass220.03
IUPAC Namemethyl (3,4,6-trifluoro-2-methylphenyl) carbonate
SMILESCOC(=O)Oc1c(F)cc(F)c(F)c1C
InChIInChI=1S/C9H7F3O3/c1-4-7(12)5(10)3-6(11)8(4)15-9(13)14-2/h3H,1-2H3
InChIKeyJLDBVJSVCTWKRH-UHFFFAOYSA-N
XLogP2.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.15
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3,4,6-trifluoro-2-methylphenyl) carbonate?
The IUPAC name of methyl (3,4,6-trifluoro-2-methylphenyl) carbonate (CID 137390650) is methyl (3,4,6-trifluoro-2-methylphenyl) carbonate.
What is the SMILES notation for methyl (3,4,6-trifluoro-2-methylphenyl) carbonate?
The canonical SMILES for methyl (3,4,6-trifluoro-2-methylphenyl) carbonate is COC(=O)Oc1c(F)cc(F)c(F)c1C.
What is the InChIKey of methyl (3,4,6-trifluoro-2-methylphenyl) carbonate?
The InChIKey is JLDBVJSVCTWKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O3/c1-4-7(12)5(10)3-6(11)8(4)15-9(13)14-2/h3H,1-2H3.
What are the key properties of methyl (3,4,6-trifluoro-2-methylphenyl) carbonate?
methyl (3,4,6-trifluoro-2-methylphenyl) carbonate has a molecular weight of 220.15 g/mol, XLogP of 2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3,4,6-trifluoro-2-methylphenyl) carbonate is sourced from PubChem (CID 137390650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).