methyl 4-(2,2,2-trifluoroethoxy)benzoate

C10H9F3O3 — CID 3710459

IUPACmethyl 4-(2,2,2-trifluoroethoxy)benzoate
SMILESCOC(=O)c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C10H9F3O3/c1-15-9(14)7-2-4-8(5-3-7)16-6-10(11,12)13/h2-5H,6H2,1H3
InChIKeyIJQLWPBDYFRONS-UHFFFAOYSA-N
MW234.17 g/mol
LogP2.41
Rot. Bonds3

About methyl 4-(2,2,2-trifluoroethoxy)benzoate

methyl 4-(2,2,2-trifluoroethoxy)benzoate (PubChem CID 3710459) has the molecular formula C10H9F3O3 and a molecular weight of 234.17 g/mol. Its IUPAC name is methyl 4-(2,2,2-trifluoroethoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-(2,2,2-trifluoroethoxy)benzoate
PubChem CID3710459
Molecular FormulaC10H9F3O3
Molecular Weight234.17 g/mol
Exact Mass234.05
IUPAC Namemethyl 4-(2,2,2-trifluoroethoxy)benzoate
SMILESCOC(=O)c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C10H9F3O3/c1-15-9(14)7-2-4-8(5-3-7)16-6-10(11,12)13/h2-5H,6H2,1H3
InChIKeyIJQLWPBDYFRONS-UHFFFAOYSA-N
XLogP2.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.17
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,2,2-trifluoroethoxy)benzoate?
The IUPAC name of methyl 4-(2,2,2-trifluoroethoxy)benzoate (CID 3710459) is methyl 4-(2,2,2-trifluoroethoxy)benzoate.
What is the SMILES notation for methyl 4-(2,2,2-trifluoroethoxy)benzoate?
The canonical SMILES for methyl 4-(2,2,2-trifluoroethoxy)benzoate is COC(=O)c1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of methyl 4-(2,2,2-trifluoroethoxy)benzoate?
The InChIKey is IJQLWPBDYFRONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O3/c1-15-9(14)7-2-4-8(5-3-7)16-6-10(11,12)13/h2-5H,6H2,1H3.
What are the key properties of methyl 4-(2,2,2-trifluoroethoxy)benzoate?
methyl 4-(2,2,2-trifluoroethoxy)benzoate has a molecular weight of 234.17 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,2,2-trifluoroethoxy)benzoate is sourced from PubChem (CID 3710459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).