methyl 2-[3-ethyl-2-(trifluoromethoxy)phenyl]acetate

C12H13F3O3 — CID 170999184

IUPACmethyl 2-[3-ethyl-2-(trifluoromethoxy)phenyl]acetate
SMILESCCc1cccc(CC(=O)OC)c1OC(F)(F)F
InChIInChI=1S/C12H13F3O3/c1-3-8-5-4-6-9(7-10(16)17-2)11(8)18-12(13,14)15/h4-6H,3,7H2,1-2H3
InChIKeyDBUFIXDLTLFFGU-UHFFFAOYSA-N
MW262.23 g/mol
LogP2.86
Rot. Bonds4

About methyl 2-[3-ethyl-2-(trifluoromethoxy)phenyl]acetate

methyl 2-[3-ethyl-2-(trifluoromethoxy)phenyl]acetate (PubChem CID 170999184) has the molecular formula C12H13F3O3 and a molecular weight of 262.23 g/mol. Its IUPAC name is methyl 2-[3-ethyl-2-(trifluoromethoxy)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-ethyl-2-(trifluoromethoxy)phenyl]acetate
PubChem CID170999184
Molecular FormulaC12H13F3O3
Molecular Weight262.23 g/mol
Exact Mass262.08
IUPAC Namemethyl 2-[3-ethyl-2-(trifluoromethoxy)phenyl]acetate
SMILESCCc1cccc(CC(=O)OC)c1OC(F)(F)F
InChIInChI=1S/C12H13F3O3/c1-3-8-5-4-6-9(7-10(16)17-2)11(8)18-12(13,14)15/h4-6H,3,7H2,1-2H3
InChIKeyDBUFIXDLTLFFGU-UHFFFAOYSA-N
XLogP2.86
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 ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[3-formyl-2-(trifluoromethoxy)phenyl]acetate
CID 170998201
[3-ethyl-2-(trifluoromethoxy)phenyl]methanol
CID 118269102
[3-ethyl-2-(trifluoromethoxy)phenyl]methanamine
CID 170998610
methyl 3-[3-methyl-2-(trifluoromethoxy)phenyl]propanoate
CID 134613854
methyl 2-[2-ethyl-4-(trifluoromethoxy)phenyl]acetate
CID 170999181
2-[3-methoxy-2-(trifluoromethoxy)phenyl]acetic acid
CID 170997113
ethyl 2-[3-sulfanyl-2-(trifluoromethoxy)phenyl]acetate
CID 170999403
3-ethyl-2-(trifluoromethoxy)benzaldehyde
CID 170999043
methyl 2-[2-hydroxy-3-(2-methoxy-2-oxoethyl)phenyl]acetate
CID 19356446
methyl 2-(2-fluoro-3-methylphenyl)acetate
CID 130064946
ethyl 2-[2-hydroxy-3-(trifluoromethoxy)phenyl]acetate
CID 134638969
methyl 2-[3-(aminomethyl)-5-cyano-2-(trifluoromethoxy)phenyl]acetate
CID 134634854

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-ethyl-2-(trifluoromethoxy)phenyl]acetate?
The IUPAC name of methyl 2-[3-ethyl-2-(trifluoromethoxy)phenyl]acetate (CID 170999184) is methyl 2-[3-ethyl-2-(trifluoromethoxy)phenyl]acetate.
What is the SMILES notation for methyl 2-[3-ethyl-2-(trifluoromethoxy)phenyl]acetate?
The canonical SMILES for methyl 2-[3-ethyl-2-(trifluoromethoxy)phenyl]acetate is CCc1cccc(CC(=O)OC)c1OC(F)(F)F.
What is the InChIKey of methyl 2-[3-ethyl-2-(trifluoromethoxy)phenyl]acetate?
The InChIKey is DBUFIXDLTLFFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O3/c1-3-8-5-4-6-9(7-10(16)17-2)11(8)18-12(13,14)15/h4-6H,3,7H2,1-2H3.
What are the key properties of methyl 2-[3-ethyl-2-(trifluoromethoxy)phenyl]acetate?
methyl 2-[3-ethyl-2-(trifluoromethoxy)phenyl]acetate has a molecular weight of 262.23 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-ethyl-2-(trifluoromethoxy)phenyl]acetate is sourced from PubChem (CID 170999184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).