3-formyl-5-(trifluoromethoxy)benzoic acid

C9H5F3O4 — CID 154727146

IUPAC3-formyl-5-(trifluoromethoxy)benzoic acid
SMILESO=Cc1cc(OC(F)(F)F)cc(C(=O)O)c1
InChIInChI=1S/C9H5F3O4/c10-9(11,12)16-7-2-5(4-13)1-6(3-7)8(14)15/h1-4H,(H,14,15)
InChIKeyVOCDWRNTXQVUPP-UHFFFAOYSA-N
MW234.13 g/mol
LogP2.10
Rot. Bonds3

About 3-formyl-5-(trifluoromethoxy)benzoic acid

3-formyl-5-(trifluoromethoxy)benzoic acid (PubChem CID 154727146) has the molecular formula C9H5F3O4 and a molecular weight of 234.13 g/mol. Its IUPAC name is 3-formyl-5-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name3-formyl-5-(trifluoromethoxy)benzoic acid
PubChem CID154727146
Molecular FormulaC9H5F3O4
Molecular Weight234.13 g/mol
Exact Mass234.01
IUPAC Name3-formyl-5-(trifluoromethoxy)benzoic acid
SMILESO=Cc1cc(OC(F)(F)F)cc(C(=O)O)c1
InChIInChI=1S/C9H5F3O4/c10-9(11,12)16-7-2-5(4-13)1-6(3-7)8(14)15/h1-4H,(H,14,15)
InChIKeyVOCDWRNTXQVUPP-UHFFFAOYSA-N
XLogP2.10
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.13
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-formyl-5-(trifluoromethoxy)benzoic acid?
The IUPAC name of 3-formyl-5-(trifluoromethoxy)benzoic acid (CID 154727146) is 3-formyl-5-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 3-formyl-5-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 3-formyl-5-(trifluoromethoxy)benzoic acid is O=Cc1cc(OC(F)(F)F)cc(C(=O)O)c1.
What is the InChIKey of 3-formyl-5-(trifluoromethoxy)benzoic acid?
The InChIKey is VOCDWRNTXQVUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3O4/c10-9(11,12)16-7-2-5(4-13)1-6(3-7)8(14)15/h1-4H,(H,14,15).
What are the key properties of 3-formyl-5-(trifluoromethoxy)benzoic acid?
3-formyl-5-(trifluoromethoxy)benzoic acid has a molecular weight of 234.13 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyl-5-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 154727146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).