2-(trifluoromethoxy)benzoic acid

C8H5F3O3 — CID 2777223

IUPAC2-(trifluoromethoxy)benzoic acid
SMILESO=C(O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C8H5F3O3/c9-8(10,11)14-6-4-2-1-3-5(6)7(12)13/h1-4H,(H,12,13)
InChIKeyJMYSPFGUBNENSE-UHFFFAOYSA-N
MW206.12 g/mol
LogP2.28
Rot. Bonds2

About 2-(trifluoromethoxy)benzoic acid

2-(trifluoromethoxy)benzoic acid (PubChem CID 2777223) has the molecular formula C8H5F3O3 and a molecular weight of 206.12 g/mol. Its IUPAC name is 2-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name2-(trifluoromethoxy)benzoic acid
PubChem CID2777223
Molecular FormulaC8H5F3O3
Molecular Weight206.12 g/mol
Exact Mass206.02
IUPAC Name2-(trifluoromethoxy)benzoic acid
SMILESO=C(O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C8H5F3O3/c9-8(10,11)14-6-4-2-1-3-5(6)7(12)13/h1-4H,(H,12,13)
InChIKeyJMYSPFGUBNENSE-UHFFFAOYSA-N
XLogP2.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.12
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethoxy)benzoic acid?
The IUPAC name of 2-(trifluoromethoxy)benzoic acid (CID 2777223) is 2-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 2-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 2-(trifluoromethoxy)benzoic acid is O=C(O)c1ccccc1OC(F)(F)F.
What is the InChIKey of 2-(trifluoromethoxy)benzoic acid?
The InChIKey is JMYSPFGUBNENSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3O3/c9-8(10,11)14-6-4-2-1-3-5(6)7(12)13/h1-4H,(H,12,13).
What are the key properties of 2-(trifluoromethoxy)benzoic acid?
2-(trifluoromethoxy)benzoic acid has a molecular weight of 206.12 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 2777223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).