methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C11H11F3O3 — CID 604963

IUPACmethyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCOC(=O)C(OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C11H11F3O3/c1-16-9(15)10(17-2,11(12,13)14)8-6-4-3-5-7-8/h3-7H,1-2H3
InChIKeyRGACWXDYKJJHSQ-UHFFFAOYSA-N
MW248.20 g/mol
LogP2.26
Rot. Bonds3

About methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 604963) has the molecular formula C11H11F3O3 and a molecular weight of 248.20 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID604963
Molecular FormulaC11H11F3O3
Molecular Weight248.20 g/mol
Exact Mass248.07
IUPAC Namemethyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCOC(=O)C(OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C11H11F3O3/c1-16-9(15)10(17-2,11(12,13)14)8-6-4-3-5-7-8/h3-7H,1-2H3
InChIKeyRGACWXDYKJJHSQ-UHFFFAOYSA-N
XLogP2.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 604963) is methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is COC(=O)C(OC)(c1ccccc1)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is RGACWXDYKJJHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O3/c1-16-9(15)10(17-2,11(12,13)14)8-6-4-3-5-7-8/h3-7H,1-2H3.
What are the key properties of methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 248.20 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 604963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).