2,2,2-trifluoroethyl 2-(2-formylphenoxy)acetate

C11H9F3O4 — CID 87891614

IUPAC2,2,2-trifluoroethyl 2-(2-formylphenoxy)acetate
SMILESO=Cc1ccccc1OCC(=O)OCC(F)(F)F
InChIInChI=1S/C11H9F3O4/c12-11(13,14)7-18-10(16)6-17-9-4-2-1-3-8(9)5-15/h1-5H,6-7H2
InChIKeyKPUWVDAMWNVXAR-UHFFFAOYSA-N
MW262.18 g/mol
LogP1.98
Rot. Bonds5

About 2,2,2-trifluoroethyl 2-(2-formylphenoxy)acetate

2,2,2-trifluoroethyl 2-(2-formylphenoxy)acetate (PubChem CID 87891614) has the molecular formula C11H9F3O4 and a molecular weight of 262.18 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-(2-formylphenoxy)acetate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-(2-formylphenoxy)acetate
PubChem CID87891614
Molecular FormulaC11H9F3O4
Molecular Weight262.18 g/mol
Exact Mass262.05
IUPAC Name2,2,2-trifluoroethyl 2-(2-formylphenoxy)acetate
SMILESO=Cc1ccccc1OCC(=O)OCC(F)(F)F
InChIInChI=1S/C11H9F3O4/c12-11(13,14)7-18-10(16)6-17-9-4-2-1-3-8(9)5-15/h1-5H,6-7H2
InChIKeyKPUWVDAMWNVXAR-UHFFFAOYSA-N
XLogP1.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.18
LogP ≤ 51.98
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

methyl 2-(2-formylphenoxy)acetate
CID 5151625
2-(2,2,3,3-tetrafluoropropoxy)benzaldehyde
CID 21071395
2-(2-formylphenoxy)acetic acid;hydrate
CID 172655034
[(2R)-1-amino-1-oxopropan-2-yl] 2-(2-formylphenoxy)acetate
CID 8608944
2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethoxy]-6-sulfanylbenzoic acid
CID 156556995
[(2S)-1-amino-1-oxopropan-2-yl] 2-(2-formylphenoxy)acetate
CID 8608938
2-(2-hydroxy-2-methylpropoxy)benzaldehyde
CID 60884222
2,3-bis(2,2,2-trifluoroethoxy)benzaldehyde
CID 154667088
[2-(2,5-dichlorophenyl)-2-oxoethyl] 2-(2-formylphenoxy)acetate
CID 23760901
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(2-formylphenoxy)acetate
CID 9197712
[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-(2-formylphenoxy)acetate
CID 8609129
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(2-formylphenoxy)acetate
CID 8609898

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-(2-formylphenoxy)acetate?
The IUPAC name of 2,2,2-trifluoroethyl 2-(2-formylphenoxy)acetate (CID 87891614) is 2,2,2-trifluoroethyl 2-(2-formylphenoxy)acetate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-(2-formylphenoxy)acetate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-(2-formylphenoxy)acetate is O=Cc1ccccc1OCC(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 2-(2-formylphenoxy)acetate?
The InChIKey is KPUWVDAMWNVXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O4/c12-11(13,14)7-18-10(16)6-17-9-4-2-1-3-8(9)5-15/h1-5H,6-7H2.
What are the key properties of 2,2,2-trifluoroethyl 2-(2-formylphenoxy)acetate?
2,2,2-trifluoroethyl 2-(2-formylphenoxy)acetate has a molecular weight of 262.18 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-(2-formylphenoxy)acetate is sourced from PubChem (CID 87891614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).