methyl 4-methoxy-2,6-bis(trifluoromethyl)benzoate

C11H8F6O3 — CID 15370697

IUPACmethyl 4-methoxy-2,6-bis(trifluoromethyl)benzoate
SMILESCOC(=O)c1c(C(F)(F)F)cc(OC)cc1C(F)(F)F
InChIInChI=1S/C11H8F6O3/c1-19-5-3-6(10(12,13)14)8(9(18)20-2)7(4-5)11(15,16)17/h3-4H,1-2H3
InChIKeyDDVKSLAUQRUVEJ-UHFFFAOYSA-N
MW302.17 g/mol
LogP3.52
Rot. Bonds2

About methyl 4-methoxy-2,6-bis(trifluoromethyl)benzoate

methyl 4-methoxy-2,6-bis(trifluoromethyl)benzoate (PubChem CID 15370697) has the molecular formula C11H8F6O3 and a molecular weight of 302.17 g/mol. Its IUPAC name is methyl 4-methoxy-2,6-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-methoxy-2,6-bis(trifluoromethyl)benzoate
PubChem CID15370697
Molecular FormulaC11H8F6O3
Molecular Weight302.17 g/mol
Exact Mass302.04
IUPAC Namemethyl 4-methoxy-2,6-bis(trifluoromethyl)benzoate
SMILESCOC(=O)c1c(C(F)(F)F)cc(OC)cc1C(F)(F)F
InChIInChI=1S/C11H8F6O3/c1-19-5-3-6(10(12,13)14)8(9(18)20-2)7(4-5)11(15,16)17/h3-4H,1-2H3
InChIKeyDDVKSLAUQRUVEJ-UHFFFAOYSA-N
XLogP3.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methoxy-2,6-bis(trifluoromethyl)benzoate?
The IUPAC name of methyl 4-methoxy-2,6-bis(trifluoromethyl)benzoate (CID 15370697) is methyl 4-methoxy-2,6-bis(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 4-methoxy-2,6-bis(trifluoromethyl)benzoate?
The canonical SMILES for methyl 4-methoxy-2,6-bis(trifluoromethyl)benzoate is COC(=O)c1c(C(F)(F)F)cc(OC)cc1C(F)(F)F.
What is the InChIKey of methyl 4-methoxy-2,6-bis(trifluoromethyl)benzoate?
The InChIKey is DDVKSLAUQRUVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F6O3/c1-19-5-3-6(10(12,13)14)8(9(18)20-2)7(4-5)11(15,16)17/h3-4H,1-2H3.
What are the key properties of methyl 4-methoxy-2,6-bis(trifluoromethyl)benzoate?
methyl 4-methoxy-2,6-bis(trifluoromethyl)benzoate has a molecular weight of 302.17 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methoxy-2,6-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 15370697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).