3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]benzoic acid

C11H10F3NO4 — CID 43214258

IUPAC3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]benzoic acid
SMILESO=C(COc1cccc(C(=O)O)c1)NCC(F)(F)F
InChIInChI=1S/C11H10F3NO4/c12-11(13,14)6-15-9(16)5-19-8-3-1-2-7(4-8)10(17)18/h1-4H,5-6H2,(H,15,16)(H,17,18)
InChIKeyQLSKCIHLAXALTR-UHFFFAOYSA-N
MW277.20 g/mol
LogP1.44
Rot. Bonds5

About 3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]benzoic acid

3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]benzoic acid (PubChem CID 43214258) has the molecular formula C11H10F3NO4 and a molecular weight of 277.20 g/mol. Its IUPAC name is 3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]benzoic acid
PubChem CID43214258
Molecular FormulaC11H10F3NO4
Molecular Weight277.20 g/mol
Exact Mass277.06
IUPAC Name3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]benzoic acid
SMILESO=C(COc1cccc(C(=O)O)c1)NCC(F)(F)F
InChIInChI=1S/C11H10F3NO4/c12-11(13,14)6-15-9(16)5-19-8-3-1-2-7(4-8)10(17)18/h1-4H,5-6H2,(H,15,16)(H,17,18)
InChIKeyQLSKCIHLAXALTR-UHFFFAOYSA-N
XLogP1.44
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.20
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(hydroxymethyl)phenoxy]-N-(2,2,2-trifluoroethyl)acetamide
CID 54962208
3-[2-(carbamoylamino)-2-oxoethoxy]benzoic acid
CID 16784050
3-[2-[[2-[[[2-(3-carboxyphenoxy)acetyl]amino]methyl]-3-(dimethylamino)propyl]amino]-2-oxoethoxy]benzoic acid
CID 69072835
3-[2-[[3-[[2-(3-carboxyphenoxy)acetyl]amino]-2-(dimethylamino)propyl]amino]-2-oxoethoxy]benzoic acid
CID 69068651
2-(4-cyano-3-fluorophenoxy)-N-(2,2,2-trifluoroethyl)acetamide
CID 78952816
3-[2-(4-fluoroanilino)-2-oxoethoxy]benzoic acid
CID 900818
3-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethoxy]benzoic acid
CID 45396627
3-(2-amino-2-oxoethoxy)benzoic acid
CID 961591
3-[2-(3-methylbutan-2-ylamino)-2-oxoethoxy]benzoic acid
CID 43214257
2-(4-bromo-3-fluorophenoxy)-N-(2,2,2-trifluoroethyl)acetamide
CID 63999855
3-[2-oxo-2-(3-propan-2-yloxypropylamino)ethoxy]benzoic acid
CID 43214917
2-(3,5-dimethylphenoxy)-N-(2,2,2-trifluoroethyl)acetamide
CID 60624693

Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]benzoic acid?
The IUPAC name of 3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]benzoic acid (CID 43214258) is 3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]benzoic acid?
The canonical SMILES for 3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]benzoic acid is O=C(COc1cccc(C(=O)O)c1)NCC(F)(F)F.
What is the InChIKey of 3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]benzoic acid?
The InChIKey is QLSKCIHLAXALTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO4/c12-11(13,14)6-15-9(16)5-19-8-3-1-2-7(4-8)10(17)18/h1-4H,5-6H2,(H,15,16)(H,17,18).
What are the key properties of 3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]benzoic acid?
3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]benzoic acid has a molecular weight of 277.20 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]benzoic acid is sourced from PubChem (CID 43214258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).