methyl 2,5-bis(2,2,2-trifluoroethoxy)benzoate

C12H10F6O4 — CID 2727094

IUPACmethyl 2,5-bis(2,2,2-trifluoroethoxy)benzoate
SMILESCOC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F
InChIInChI=1S/C12H10F6O4/c1-20-10(19)8-4-7(21-5-11(13,14)15)2-3-9(8)22-6-12(16,17)18/h2-4H,5-6H2,1H3
InChIKeyYLMXTGWAYICZRY-UHFFFAOYSA-N
MW332.20 g/mol
LogP3.36
Rot. Bonds5

About methyl 2,5-bis(2,2,2-trifluoroethoxy)benzoate

methyl 2,5-bis(2,2,2-trifluoroethoxy)benzoate (PubChem CID 2727094) has the molecular formula C12H10F6O4 and a molecular weight of 332.20 g/mol. Its IUPAC name is methyl 2,5-bis(2,2,2-trifluoroethoxy)benzoate.

Molecular Properties

Compound Namemethyl 2,5-bis(2,2,2-trifluoroethoxy)benzoate
PubChem CID2727094
Molecular FormulaC12H10F6O4
Molecular Weight332.20 g/mol
Exact Mass332.05
IUPAC Namemethyl 2,5-bis(2,2,2-trifluoroethoxy)benzoate
SMILESCOC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F
InChIInChI=1S/C12H10F6O4/c1-20-10(19)8-4-7(21-5-11(13,14)15)2-3-9(8)22-6-12(16,17)18/h2-4H,5-6H2,1H3
InChIKeyYLMXTGWAYICZRY-UHFFFAOYSA-N
XLogP3.36
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2,5-bis(2,2,2-trifluoroethoxy)benzoate?
The IUPAC name of methyl 2,5-bis(2,2,2-trifluoroethoxy)benzoate (CID 2727094) is methyl 2,5-bis(2,2,2-trifluoroethoxy)benzoate.
What is the SMILES notation for methyl 2,5-bis(2,2,2-trifluoroethoxy)benzoate?
The canonical SMILES for methyl 2,5-bis(2,2,2-trifluoroethoxy)benzoate is COC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F.
What is the InChIKey of methyl 2,5-bis(2,2,2-trifluoroethoxy)benzoate?
The InChIKey is YLMXTGWAYICZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F6O4/c1-20-10(19)8-4-7(21-5-11(13,14)15)2-3-9(8)22-6-12(16,17)18/h2-4H,5-6H2,1H3.
What are the key properties of methyl 2,5-bis(2,2,2-trifluoroethoxy)benzoate?
methyl 2,5-bis(2,2,2-trifluoroethoxy)benzoate has a molecular weight of 332.20 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-bis(2,2,2-trifluoroethoxy)benzoate is sourced from PubChem (CID 2727094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).