5-chloro-2-(trifluoromethoxy)benzoic acid

C8H4ClF3O3 — CID 57361682

IUPAC5-chloro-2-(trifluoromethoxy)benzoic acid
SMILESO=C(O)c1cc(Cl)ccc1OC(F)(F)F
InChIInChI=1S/C8H4ClF3O3/c9-4-1-2-6(15-8(10,11)12)5(3-4)7(13)14/h1-3H,(H,13,14)
InChIKeyMXQBGMLCAJITNV-UHFFFAOYSA-N
MW240.56 g/mol
LogP2.94
Rot. Bonds2

About 5-chloro-2-(trifluoromethoxy)benzoic acid

5-chloro-2-(trifluoromethoxy)benzoic acid (PubChem CID 57361682) has the molecular formula C8H4ClF3O3 and a molecular weight of 240.56 g/mol. Its IUPAC name is 5-chloro-2-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name5-chloro-2-(trifluoromethoxy)benzoic acid
PubChem CID57361682
Molecular FormulaC8H4ClF3O3
Molecular Weight240.56 g/mol
Exact Mass239.98
IUPAC Name5-chloro-2-(trifluoromethoxy)benzoic acid
SMILESO=C(O)c1cc(Cl)ccc1OC(F)(F)F
InChIInChI=1S/C8H4ClF3O3/c9-4-1-2-6(15-8(10,11)12)5(3-4)7(13)14/h1-3H,(H,13,14)
InChIKeyMXQBGMLCAJITNV-UHFFFAOYSA-N
XLogP2.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.56
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(trifluoromethoxy)benzoic acid?
The IUPAC name of 5-chloro-2-(trifluoromethoxy)benzoic acid (CID 57361682) is 5-chloro-2-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 5-chloro-2-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 5-chloro-2-(trifluoromethoxy)benzoic acid is O=C(O)c1cc(Cl)ccc1OC(F)(F)F.
What is the InChIKey of 5-chloro-2-(trifluoromethoxy)benzoic acid?
The InChIKey is MXQBGMLCAJITNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF3O3/c9-4-1-2-6(15-8(10,11)12)5(3-4)7(13)14/h1-3H,(H,13,14).
What are the key properties of 5-chloro-2-(trifluoromethoxy)benzoic acid?
5-chloro-2-(trifluoromethoxy)benzoic acid has a molecular weight of 240.56 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 57361682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).