ethyl 2-[2-formyl-6-(trifluoromethoxy)phenyl]acetate

C12H11F3O4 — CID 170998210

IUPACethyl 2-[2-formyl-6-(trifluoromethoxy)phenyl]acetate
SMILESCCOC(=O)Cc1c(C=O)cccc1OC(F)(F)F
InChIInChI=1S/C12H11F3O4/c1-2-18-11(17)6-9-8(7-16)4-3-5-10(9)19-12(13,14)15/h3-5,7H,2,6H2,1H3
InChIKeyNHVKUAWHBBWTOT-UHFFFAOYSA-N
MW276.21 g/mol
LogP2.50
Rot. Bonds5

About ethyl 2-[2-formyl-6-(trifluoromethoxy)phenyl]acetate

ethyl 2-[2-formyl-6-(trifluoromethoxy)phenyl]acetate (PubChem CID 170998210) has the molecular formula C12H11F3O4 and a molecular weight of 276.21 g/mol. Its IUPAC name is ethyl 2-[2-formyl-6-(trifluoromethoxy)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-formyl-6-(trifluoromethoxy)phenyl]acetate
PubChem CID170998210
Molecular FormulaC12H11F3O4
Molecular Weight276.21 g/mol
Exact Mass276.06
IUPAC Nameethyl 2-[2-formyl-6-(trifluoromethoxy)phenyl]acetate
SMILESCCOC(=O)Cc1c(C=O)cccc1OC(F)(F)F
InChIInChI=1S/C12H11F3O4/c1-2-18-11(17)6-9-8(7-16)4-3-5-10(9)19-12(13,14)15/h3-5,7H,2,6H2,1H3
InChIKeyNHVKUAWHBBWTOT-UHFFFAOYSA-N
XLogP2.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 52.50
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

ethyl 2-[2-chloro-6-(trifluoromethoxy)phenyl]acetate
CID 134632056
ethyl 2-[2-formyl-3-(trifluoromethoxy)phenyl]acetate
CID 170998207
ethyl 2-[2-hydroxy-3-(trifluoromethoxy)phenyl]acetate
CID 134638969
2-prop-2-enyl-3-(trifluoromethoxy)benzaldehyde
CID 87727622
ethyl 2-[5-amino-2-(trifluoromethoxy)phenyl]acetate
CID 134633504
ethyl 2-[2-cyano-6-formyl-4-(trifluoromethoxy)phenyl]acetate
CID 134654296
ethyl 2-[3-sulfanyl-2-(trifluoromethoxy)phenyl]acetate
CID 170999403
2-amino-3-(trifluoromethoxy)benzaldehyde
CID 22649681
ethyl 2-[2-(aminomethyl)-3-cyano-6-(trifluoromethoxy)phenyl]acetate
CID 134652353
ethyl 2-[2-chloro-3-cyano-6-(trifluoromethoxy)phenyl]acetate
CID 134653312
2-formyl-6-(trifluoromethoxy)benzoic acid
CID 86042749
ethyl 2-[4-methoxy-6-methyl-2-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134681865

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-formyl-6-(trifluoromethoxy)phenyl]acetate?
The IUPAC name of ethyl 2-[2-formyl-6-(trifluoromethoxy)phenyl]acetate (CID 170998210) is ethyl 2-[2-formyl-6-(trifluoromethoxy)phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-formyl-6-(trifluoromethoxy)phenyl]acetate?
The canonical SMILES for ethyl 2-[2-formyl-6-(trifluoromethoxy)phenyl]acetate is CCOC(=O)Cc1c(C=O)cccc1OC(F)(F)F.
What is the InChIKey of ethyl 2-[2-formyl-6-(trifluoromethoxy)phenyl]acetate?
The InChIKey is NHVKUAWHBBWTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O4/c1-2-18-11(17)6-9-8(7-16)4-3-5-10(9)19-12(13,14)15/h3-5,7H,2,6H2,1H3.
What are the key properties of ethyl 2-[2-formyl-6-(trifluoromethoxy)phenyl]acetate?
ethyl 2-[2-formyl-6-(trifluoromethoxy)phenyl]acetate has a molecular weight of 276.21 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-formyl-6-(trifluoromethoxy)phenyl]acetate is sourced from PubChem (CID 170998210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).