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

C11H9F3O4 — CID 170998201

IUPACmethyl 2-[3-formyl-2-(trifluoromethoxy)phenyl]acetate
SMILESCOC(=O)Cc1cccc(C=O)c1OC(F)(F)F
InChIInChI=1S/C11H9F3O4/c1-17-9(16)5-7-3-2-4-8(6-15)10(7)18-11(12,13)14/h2-4,6H,5H2,1H3
InChIKeyZIEXGDLROLTDSX-UHFFFAOYSA-N
MW262.18 g/mol
LogP2.11
Rot. Bonds4

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

methyl 2-[3-formyl-2-(trifluoromethoxy)phenyl]acetate (PubChem CID 170998201) has the molecular formula C11H9F3O4 and a molecular weight of 262.18 g/mol. Its IUPAC name is methyl 2-[3-formyl-2-(trifluoromethoxy)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-formyl-2-(trifluoromethoxy)phenyl]acetate
PubChem CID170998201
Molecular FormulaC11H9F3O4
Molecular Weight262.18 g/mol
Exact Mass262.05
IUPAC Namemethyl 2-[3-formyl-2-(trifluoromethoxy)phenyl]acetate
SMILESCOC(=O)Cc1cccc(C=O)c1OC(F)(F)F
InChIInChI=1S/C11H9F3O4/c1-17-9(16)5-7-3-2-4-8(6-15)10(7)18-11(12,13)14/h2-4,6H,5H2,1H3
InChIKeyZIEXGDLROLTDSX-UHFFFAOYSA-N
XLogP2.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.18
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-2-(trifluoromethoxy)benzaldehyde
CID 170999043
methyl 2-[3-ethyl-2-(trifluoromethoxy)phenyl]acetate
CID 170999184
methyl 3-[3-methyl-2-(trifluoromethoxy)phenyl]propanoate
CID 134613854
2-[3-methoxy-2-(trifluoromethoxy)phenyl]acetic acid
CID 170997113
ethyl 2-[3-sulfanyl-2-(trifluoromethoxy)phenyl]acetate
CID 170999403
ethyl 2-[2-formyl-6-(trifluoromethoxy)phenyl]acetate
CID 170998210
methyl 2-[2-hydroxy-3-(2-methoxy-2-oxoethyl)phenyl]acetate
CID 19356446
methyl 2-(5-fluoro-3-formyl-2-methoxyphenyl)acetate
CID 171010529
methyl 2-(3-cyano-2-methoxyphenyl)acetate
CID 134658149
methyl 2-(2-fluoro-3-methylphenyl)acetate
CID 130064946
(2-ethyl-6-formylphenyl) acetate
CID 156902957
2-(2-methoxy-2-oxoethyl)phenolate
CID 19356399

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-formyl-2-(trifluoromethoxy)phenyl]acetate?
The IUPAC name of methyl 2-[3-formyl-2-(trifluoromethoxy)phenyl]acetate (CID 170998201) is methyl 2-[3-formyl-2-(trifluoromethoxy)phenyl]acetate.
What is the SMILES notation for methyl 2-[3-formyl-2-(trifluoromethoxy)phenyl]acetate?
The canonical SMILES for methyl 2-[3-formyl-2-(trifluoromethoxy)phenyl]acetate is COC(=O)Cc1cccc(C=O)c1OC(F)(F)F.
What is the InChIKey of methyl 2-[3-formyl-2-(trifluoromethoxy)phenyl]acetate?
The InChIKey is ZIEXGDLROLTDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O4/c1-17-9(16)5-7-3-2-4-8(6-15)10(7)18-11(12,13)14/h2-4,6H,5H2,1H3.
What are the key properties of methyl 2-[3-formyl-2-(trifluoromethoxy)phenyl]acetate?
methyl 2-[3-formyl-2-(trifluoromethoxy)phenyl]acetate has a molecular weight of 262.18 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-formyl-2-(trifluoromethoxy)phenyl]acetate is sourced from PubChem (CID 170998201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).