methyl (2,3,5,6-tetrafluoro-4-methylphenyl) carbonate

C9H6F4O3 — CID 118176061

IUPACmethyl (2,3,5,6-tetrafluoro-4-methylphenyl) carbonate
SMILESCOC(=O)Oc1c(F)c(F)c(C)c(F)c1F
InChIInChI=1S/C9H6F4O3/c1-3-4(10)6(12)8(7(13)5(3)11)16-9(14)15-2/h1-2H3
InChIKeyIQZDDQWNQYNCIO-UHFFFAOYSA-N
MW238.14 g/mol
LogP2.70
Rot. Bonds1

About methyl (2,3,5,6-tetrafluoro-4-methylphenyl) carbonate

methyl (2,3,5,6-tetrafluoro-4-methylphenyl) carbonate (PubChem CID 118176061) has the molecular formula C9H6F4O3 and a molecular weight of 238.14 g/mol. Its IUPAC name is methyl (2,3,5,6-tetrafluoro-4-methylphenyl) carbonate.

Molecular Properties

Compound Namemethyl (2,3,5,6-tetrafluoro-4-methylphenyl) carbonate
PubChem CID118176061
Molecular FormulaC9H6F4O3
Molecular Weight238.14 g/mol
Exact Mass238.03
IUPAC Namemethyl (2,3,5,6-tetrafluoro-4-methylphenyl) carbonate
SMILESCOC(=O)Oc1c(F)c(F)c(C)c(F)c1F
InChIInChI=1S/C9H6F4O3/c1-3-4(10)6(12)8(7(13)5(3)11)16-9(14)15-2/h1-2H3
InChIKeyIQZDDQWNQYNCIO-UHFFFAOYSA-N
XLogP2.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.14
LogP ≤ 52.70
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'}

Analyze methyl (2,3,5,6-tetrafluoro-4-methylphenyl) carbonate 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 (2,3,5,6-tetrafluoro-4-methylphenyl) carbonate?
The IUPAC name of methyl (2,3,5,6-tetrafluoro-4-methylphenyl) carbonate (CID 118176061) is methyl (2,3,5,6-tetrafluoro-4-methylphenyl) carbonate.
What is the SMILES notation for methyl (2,3,5,6-tetrafluoro-4-methylphenyl) carbonate?
The canonical SMILES for methyl (2,3,5,6-tetrafluoro-4-methylphenyl) carbonate is COC(=O)Oc1c(F)c(F)c(C)c(F)c1F.
What is the InChIKey of methyl (2,3,5,6-tetrafluoro-4-methylphenyl) carbonate?
The InChIKey is IQZDDQWNQYNCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F4O3/c1-3-4(10)6(12)8(7(13)5(3)11)16-9(14)15-2/h1-2H3.
What are the key properties of methyl (2,3,5,6-tetrafluoro-4-methylphenyl) carbonate?
methyl (2,3,5,6-tetrafluoro-4-methylphenyl) carbonate has a molecular weight of 238.14 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2,3,5,6-tetrafluoro-4-methylphenyl) carbonate is sourced from PubChem (CID 118176061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).