methyl 2-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]acetate

C11H8F6O3 — CID 170999571

IUPACmethyl 2-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)Cc1ccc(C(F)(F)F)cc1OC(F)(F)F
InChIInChI=1S/C11H8F6O3/c1-19-9(18)4-6-2-3-7(10(12,13)14)5-8(6)20-11(15,16)17/h2-3,5H,4H2,1H3
InChIKeyCJUIUULOYHKYHU-UHFFFAOYSA-N
MW302.17 g/mol
LogP3.32
Rot. Bonds3

About methyl 2-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]acetate

methyl 2-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]acetate (PubChem CID 170999571) has the molecular formula C11H8F6O3 and a molecular weight of 302.17 g/mol. Its IUPAC name is methyl 2-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]acetate
PubChem CID170999571
Molecular FormulaC11H8F6O3
Molecular Weight302.17 g/mol
Exact Mass302.04
IUPAC Namemethyl 2-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)Cc1ccc(C(F)(F)F)cc1OC(F)(F)F
InChIInChI=1S/C11H8F6O3/c1-19-9(18)4-6-2-3-7(10(12,13)14)5-8(6)20-11(15,16)17/h2-3,5H,4H2,1H3
InChIKeyCJUIUULOYHKYHU-UHFFFAOYSA-N
XLogP3.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]acetate?
The IUPAC name of methyl 2-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]acetate (CID 170999571) is methyl 2-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for methyl 2-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]acetate is COC(=O)Cc1ccc(C(F)(F)F)cc1OC(F)(F)F.
What is the InChIKey of methyl 2-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]acetate?
The InChIKey is CJUIUULOYHKYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F6O3/c1-19-9(18)4-6-2-3-7(10(12,13)14)5-8(6)20-11(15,16)17/h2-3,5H,4H2,1H3.
What are the key properties of methyl 2-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]acetate?
methyl 2-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]acetate has a molecular weight of 302.17 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 170999571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).