4-chloro-2-(trifluoromethyl)benzoic acid

C8H4ClF3O2 — CID 2773856

IUPAC4-chloro-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C8H4ClF3O2/c9-4-1-2-5(7(13)14)6(3-4)8(10,11)12/h1-3H,(H,13,14)
InChIKeyRKZXXMAQKMOZLK-UHFFFAOYSA-N
MW224.56 g/mol
LogP3.06
Rot. Bonds1

About 4-chloro-2-(trifluoromethyl)benzoic acid

4-chloro-2-(trifluoromethyl)benzoic acid (PubChem CID 2773856) has the molecular formula C8H4ClF3O2 and a molecular weight of 224.56 g/mol. Its IUPAC name is 4-chloro-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-chloro-2-(trifluoromethyl)benzoic acid
PubChem CID2773856
Molecular FormulaC8H4ClF3O2
Molecular Weight224.56 g/mol
Exact Mass223.99
IUPAC Name4-chloro-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C8H4ClF3O2/c9-4-1-2-5(7(13)14)6(3-4)8(10,11)12/h1-3H,(H,13,14)
InChIKeyRKZXXMAQKMOZLK-UHFFFAOYSA-N
XLogP3.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.56
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-chloro-2-(trifluoromethyl)benzoic acid (CID 2773856) is 4-chloro-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-chloro-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-chloro-2-(trifluoromethyl)benzoic acid is O=C(O)c1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 4-chloro-2-(trifluoromethyl)benzoic acid?
The InChIKey is RKZXXMAQKMOZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF3O2/c9-4-1-2-5(7(13)14)6(3-4)8(10,11)12/h1-3H,(H,13,14).
What are the key properties of 4-chloro-2-(trifluoromethyl)benzoic acid?
4-chloro-2-(trifluoromethyl)benzoic acid has a molecular weight of 224.56 g/mol, XLogP of 3.06, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 2773856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).