2-(2-chloro-4-iodoanilino)-3,4-difluorobenzoic acid

C13H7ClF2INO2 — CID 10112191

IUPAC2-(2-chloro-4-iodoanilino)-3,4-difluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(F)c1Nc1ccc(I)cc1Cl
InChIInChI=1S/C13H7ClF2INO2/c14-8-5-6(17)1-4-10(8)18-12-7(13(19)20)2-3-9(15)11(12)16/h1-5,18H,(H,19,20)
InChIKeyXCNBGWKQXRQKSA-UHFFFAOYSA-N
MW409.56 g/mol
LogP4.66
Rot. Bonds3

About 2-(2-chloro-4-iodoanilino)-3,4-difluorobenzoic acid

2-(2-chloro-4-iodoanilino)-3,4-difluorobenzoic acid (PubChem CID 10112191) has the molecular formula C13H7ClF2INO2 and a molecular weight of 409.56 g/mol. Its IUPAC name is 2-(2-chloro-4-iodoanilino)-3,4-difluorobenzoic acid.

Molecular Properties

Compound Name2-(2-chloro-4-iodoanilino)-3,4-difluorobenzoic acid
PubChem CID10112191
Molecular FormulaC13H7ClF2INO2
Molecular Weight409.56 g/mol
Exact Mass408.92
IUPAC Name2-(2-chloro-4-iodoanilino)-3,4-difluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(F)c1Nc1ccc(I)cc1Cl
InChIInChI=1S/C13H7ClF2INO2/c14-8-5-6(17)1-4-10(8)18-12-7(13(19)20)2-3-9(15)11(12)16/h1-5,18H,(H,19,20)
InChIKeyXCNBGWKQXRQKSA-UHFFFAOYSA-N
XLogP4.66
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 54.66
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 2-(2-chloro-4-iodoanilino)-3,4-difluorobenzoic acid?
The IUPAC name of 2-(2-chloro-4-iodoanilino)-3,4-difluorobenzoic acid (CID 10112191) is 2-(2-chloro-4-iodoanilino)-3,4-difluorobenzoic acid.
What is the SMILES notation for 2-(2-chloro-4-iodoanilino)-3,4-difluorobenzoic acid?
The canonical SMILES for 2-(2-chloro-4-iodoanilino)-3,4-difluorobenzoic acid is O=C(O)c1ccc(F)c(F)c1Nc1ccc(I)cc1Cl.
What is the InChIKey of 2-(2-chloro-4-iodoanilino)-3,4-difluorobenzoic acid?
The InChIKey is XCNBGWKQXRQKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClF2INO2/c14-8-5-6(17)1-4-10(8)18-12-7(13(19)20)2-3-9(15)11(12)16/h1-5,18H,(H,19,20).
What are the key properties of 2-(2-chloro-4-iodoanilino)-3,4-difluorobenzoic acid?
2-(2-chloro-4-iodoanilino)-3,4-difluorobenzoic acid has a molecular weight of 409.56 g/mol, XLogP of 4.66, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-iodoanilino)-3,4-difluorobenzoic acid is sourced from PubChem (CID 10112191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).