methyl 3-[3-methyl-2-(trifluoromethoxy)phenyl]propanoate

C12H13F3O3 — CID 134613854

IUPACmethyl 3-[3-methyl-2-(trifluoromethoxy)phenyl]propanoate
SMILESCOC(=O)CCc1cccc(C)c1OC(F)(F)F
InChIInChI=1S/C12H13F3O3/c1-8-4-3-5-9(6-7-10(16)17-2)11(8)18-12(13,14)15/h3-5H,6-7H2,1-2H3
InChIKeyZNQQONUXCXNMJS-UHFFFAOYSA-N
MW262.23 g/mol
LogP3.00
Rot. Bonds4

About methyl 3-[3-methyl-2-(trifluoromethoxy)phenyl]propanoate

methyl 3-[3-methyl-2-(trifluoromethoxy)phenyl]propanoate (PubChem CID 134613854) has the molecular formula C12H13F3O3 and a molecular weight of 262.23 g/mol. Its IUPAC name is methyl 3-[3-methyl-2-(trifluoromethoxy)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-methyl-2-(trifluoromethoxy)phenyl]propanoate
PubChem CID134613854
Molecular FormulaC12H13F3O3
Molecular Weight262.23 g/mol
Exact Mass262.08
IUPAC Namemethyl 3-[3-methyl-2-(trifluoromethoxy)phenyl]propanoate
SMILESCOC(=O)CCc1cccc(C)c1OC(F)(F)F
InChIInChI=1S/C12H13F3O3/c1-8-4-3-5-9(6-7-10(16)17-2)11(8)18-12(13,14)15/h3-5H,6-7H2,1-2H3
InChIKeyZNQQONUXCXNMJS-UHFFFAOYSA-N
XLogP3.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[3-ethyl-2-(trifluoromethoxy)phenyl]acetate
CID 170999184
ethyl 3-[2-methoxy-3-(trifluoromethoxy)phenyl]propanoate
CID 134632476
methyl 3-[4-methyl-2-(trifluoromethoxy)phenyl]propanoate
CID 134634727
methyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoate
CID 175837074
methyl 3-[2-methyl-3-(trifluoromethylsulfanyl)phenyl]propanoate
CID 134634555
methyl 2-(2-fluoro-3-methylphenyl)acetate
CID 130064946
methyl 3-[2-amino-3-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 154593389
methyl 2-[3-formyl-2-(trifluoromethoxy)phenyl]acetate
CID 170998201
ethane;methyl 3-(3-ethyl-2-methylphenyl)propanoate
CID 144828792
3-[3-ethoxycarbonyl-2-(trifluoromethoxy)phenyl]propanoic acid
CID 134640979
methyl 3-(2-amino-3-ethylphenyl)propanoate
CID 138486943
methyl 3-[5-(difluoromethyl)-2-(trifluoromethoxy)phenyl]propanoate
CID 134634736

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-methyl-2-(trifluoromethoxy)phenyl]propanoate?
The IUPAC name of methyl 3-[3-methyl-2-(trifluoromethoxy)phenyl]propanoate (CID 134613854) is methyl 3-[3-methyl-2-(trifluoromethoxy)phenyl]propanoate.
What is the SMILES notation for methyl 3-[3-methyl-2-(trifluoromethoxy)phenyl]propanoate?
The canonical SMILES for methyl 3-[3-methyl-2-(trifluoromethoxy)phenyl]propanoate is COC(=O)CCc1cccc(C)c1OC(F)(F)F.
What is the InChIKey of methyl 3-[3-methyl-2-(trifluoromethoxy)phenyl]propanoate?
The InChIKey is ZNQQONUXCXNMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O3/c1-8-4-3-5-9(6-7-10(16)17-2)11(8)18-12(13,14)15/h3-5H,6-7H2,1-2H3.
What are the key properties of methyl 3-[3-methyl-2-(trifluoromethoxy)phenyl]propanoate?
methyl 3-[3-methyl-2-(trifluoromethoxy)phenyl]propanoate has a molecular weight of 262.23 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-methyl-2-(trifluoromethoxy)phenyl]propanoate is sourced from PubChem (CID 134613854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).