3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoic acid

C13H7F3INO2 — CID 22025663

IUPAC3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoic acid
SMILESO=C(O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIInChI=1S/C13H7F3INO2/c14-8-3-2-7(13(19)20)12(11(8)16)18-10-4-1-6(17)5-9(10)15/h1-5,18H,(H,19,20)
InChIKeyREMYZOSCCVDLDL-UHFFFAOYSA-N
MW393.10 g/mol
LogP4.15
Rot. Bonds3

About 3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoic acid

3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoic acid (PubChem CID 22025663) has the molecular formula C13H7F3INO2 and a molecular weight of 393.10 g/mol. Its IUPAC name is 3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoic acid.

Molecular Properties

Compound Name3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoic acid
PubChem CID22025663
Molecular FormulaC13H7F3INO2
Molecular Weight393.10 g/mol
Exact Mass392.95
IUPAC Name3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoic acid
SMILESO=C(O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIInChI=1S/C13H7F3INO2/c14-8-3-2-7(13(19)20)12(11(8)16)18-10-4-1-6(17)5-9(10)15/h1-5,18H,(H,19,20)
InChIKeyREMYZOSCCVDLDL-UHFFFAOYSA-N
XLogP4.15
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.10
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoic acid?
The IUPAC name of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoic acid (CID 22025663) is 3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoic acid.
What is the SMILES notation for 3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoic acid?
The canonical SMILES for 3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoic acid is O=C(O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F.
What is the InChIKey of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoic acid?
The InChIKey is REMYZOSCCVDLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3INO2/c14-8-3-2-7(13(19)20)12(11(8)16)18-10-4-1-6(17)5-9(10)15/h1-5,18H,(H,19,20).
What are the key properties of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoic acid?
3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoic acid has a molecular weight of 393.10 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoic acid is sourced from PubChem (CID 22025663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).