3-(2,2,2-trifluoroethoxy)benzoic acid

C9H7F3O3 — CID 16783884

IUPAC3-(2,2,2-trifluoroethoxy)benzoic acid
SMILESO=C(O)c1cccc(OCC(F)(F)F)c1
InChIInChI=1S/C9H7F3O3/c10-9(11,12)5-15-7-3-1-2-6(4-7)8(13)14/h1-4H,5H2,(H,13,14)
InChIKeyVWFMHRHEAZGJBM-UHFFFAOYSA-N
MW220.15 g/mol
LogP2.33
Rot. Bonds3

About 3-(2,2,2-trifluoroethoxy)benzoic acid

3-(2,2,2-trifluoroethoxy)benzoic acid (PubChem CID 16783884) has the molecular formula C9H7F3O3 and a molecular weight of 220.15 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethoxy)benzoic acid.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethoxy)benzoic acid
PubChem CID16783884
Molecular FormulaC9H7F3O3
Molecular Weight220.15 g/mol
Exact Mass220.03
IUPAC Name3-(2,2,2-trifluoroethoxy)benzoic acid
SMILESO=C(O)c1cccc(OCC(F)(F)F)c1
InChIInChI=1S/C9H7F3O3/c10-9(11,12)5-15-7-3-1-2-6(4-7)8(13)14/h1-4H,5H2,(H,13,14)
InChIKeyVWFMHRHEAZGJBM-UHFFFAOYSA-N
XLogP2.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.15
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroethoxy)benzoic acid?
The IUPAC name of 3-(2,2,2-trifluoroethoxy)benzoic acid (CID 16783884) is 3-(2,2,2-trifluoroethoxy)benzoic acid.
What is the SMILES notation for 3-(2,2,2-trifluoroethoxy)benzoic acid?
The canonical SMILES for 3-(2,2,2-trifluoroethoxy)benzoic acid is O=C(O)c1cccc(OCC(F)(F)F)c1.
What is the InChIKey of 3-(2,2,2-trifluoroethoxy)benzoic acid?
The InChIKey is VWFMHRHEAZGJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O3/c10-9(11,12)5-15-7-3-1-2-6(4-7)8(13)14/h1-4H,5H2,(H,13,14).
What are the key properties of 3-(2,2,2-trifluoroethoxy)benzoic acid?
3-(2,2,2-trifluoroethoxy)benzoic acid has a molecular weight of 220.15 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethoxy)benzoic acid is sourced from PubChem (CID 16783884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).