methyl 3-[4-methyl-2-(trifluoromethoxy)phenyl]propanoate

C12H13F3O3 — CID 134634727

IUPACmethyl 3-[4-methyl-2-(trifluoromethoxy)phenyl]propanoate
SMILESCOC(=O)CCc1ccc(C)cc1OC(F)(F)F
InChIInChI=1S/C12H13F3O3/c1-8-3-4-9(5-6-11(16)17-2)10(7-8)18-12(13,14)15/h3-4,7H,5-6H2,1-2H3
InChIKeyRGSSWLZFMQTVSF-UHFFFAOYSA-N
MW262.23 g/mol
LogP3.00
Rot. Bonds4

About methyl 3-[4-methyl-2-(trifluoromethoxy)phenyl]propanoate

methyl 3-[4-methyl-2-(trifluoromethoxy)phenyl]propanoate (PubChem CID 134634727) has the molecular formula C12H13F3O3 and a molecular weight of 262.23 g/mol. Its IUPAC name is methyl 3-[4-methyl-2-(trifluoromethoxy)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-methyl-2-(trifluoromethoxy)phenyl]propanoate
PubChem CID134634727
Molecular FormulaC12H13F3O3
Molecular Weight262.23 g/mol
Exact Mass262.08
IUPAC Namemethyl 3-[4-methyl-2-(trifluoromethoxy)phenyl]propanoate
SMILESCOC(=O)CCc1ccc(C)cc1OC(F)(F)F
InChIInChI=1S/C12H13F3O3/c1-8-3-4-9(5-6-11(16)17-2)10(7-8)18-12(13,14)15/h3-4,7H,5-6H2,1-2H3
InChIKeyRGSSWLZFMQTVSF-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-[4-methyl-2-(trifluoromethoxy)phenyl]acetate
CID 170997204
methyl 3-[5-(difluoromethyl)-2-(trifluoromethoxy)phenyl]propanoate
CID 134634736
methyl 2-(3-methoxy-3-oxopropyl)-5-methylbenzoate
CID 134614148
methyl 2-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]acetate
CID 170999571
methyl 3-[3-methyl-2-(trifluoromethoxy)phenyl]propanoate
CID 134613854
methyl 2-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]acetate
CID 170998947
methyl 3-[2-(difluoromethyl)-5-(trifluoromethoxy)phenyl]propanoate
CID 134634475
methyl 20-[3-(hydroxymethyl)-4-(trifluoromethoxy)phenyl]icosanoate
CID 172554290
methyl 4-ethyl-3-(trifluoromethoxy)benzoate
CID 59382476
methyl 3-[4-iodo-2-(trifluoromethylsulfanyl)phenyl]propanoate
CID 134638610
[5-methyl-2-(trifluoromethoxy)phenyl]methanol
CID 67765469
ethyl 3-[2-methoxy-3-(trifluoromethoxy)phenyl]propanoate
CID 134632476

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-methyl-2-(trifluoromethoxy)phenyl]propanoate?
The IUPAC name of methyl 3-[4-methyl-2-(trifluoromethoxy)phenyl]propanoate (CID 134634727) is methyl 3-[4-methyl-2-(trifluoromethoxy)phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-methyl-2-(trifluoromethoxy)phenyl]propanoate?
The canonical SMILES for methyl 3-[4-methyl-2-(trifluoromethoxy)phenyl]propanoate is COC(=O)CCc1ccc(C)cc1OC(F)(F)F.
What is the InChIKey of methyl 3-[4-methyl-2-(trifluoromethoxy)phenyl]propanoate?
The InChIKey is RGSSWLZFMQTVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O3/c1-8-3-4-9(5-6-11(16)17-2)10(7-8)18-12(13,14)15/h3-4,7H,5-6H2,1-2H3.
What are the key properties of methyl 3-[4-methyl-2-(trifluoromethoxy)phenyl]propanoate?
methyl 3-[4-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-[4-methyl-2-(trifluoromethoxy)phenyl]propanoate is sourced from PubChem (CID 134634727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).