4-[(2,2-difluoro-3-iodopropanoyl)amino]benzoic acid

C10H8F2INO3 — CID 14154841

IUPAC4-[(2,2-difluoro-3-iodopropanoyl)amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C(F)(F)CI)cc1
InChIInChI=1S/C10H8F2INO3/c11-10(12,5-13)9(17)14-7-3-1-6(2-4-7)8(15)16/h1-4H,5H2,(H,14,17)(H,15,16)
InChIKeySJNRATDUBLMJLN-UHFFFAOYSA-N
MW355.08 g/mol
LogP2.39
Rot. Bonds4

About 4-[(2,2-difluoro-3-iodopropanoyl)amino]benzoic acid

4-[(2,2-difluoro-3-iodopropanoyl)amino]benzoic acid (PubChem CID 14154841) has the molecular formula C10H8F2INO3 and a molecular weight of 355.08 g/mol. Its IUPAC name is 4-[(2,2-difluoro-3-iodopropanoyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(2,2-difluoro-3-iodopropanoyl)amino]benzoic acid
PubChem CID14154841
Molecular FormulaC10H8F2INO3
Molecular Weight355.08 g/mol
Exact Mass354.95
IUPAC Name4-[(2,2-difluoro-3-iodopropanoyl)amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C(F)(F)CI)cc1
InChIInChI=1S/C10H8F2INO3/c11-10(12,5-13)9(17)14-7-3-1-6(2-4-7)8(15)16/h1-4H,5H2,(H,14,17)(H,15,16)
InChIKeySJNRATDUBLMJLN-UHFFFAOYSA-N
XLogP2.39
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.08
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-difluoro-3-iodopropanoyl)amino]benzoic acid?
The IUPAC name of 4-[(2,2-difluoro-3-iodopropanoyl)amino]benzoic acid (CID 14154841) is 4-[(2,2-difluoro-3-iodopropanoyl)amino]benzoic acid.
What is the SMILES notation for 4-[(2,2-difluoro-3-iodopropanoyl)amino]benzoic acid?
The canonical SMILES for 4-[(2,2-difluoro-3-iodopropanoyl)amino]benzoic acid is O=C(O)c1ccc(NC(=O)C(F)(F)CI)cc1.
What is the InChIKey of 4-[(2,2-difluoro-3-iodopropanoyl)amino]benzoic acid?
The InChIKey is SJNRATDUBLMJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2INO3/c11-10(12,5-13)9(17)14-7-3-1-6(2-4-7)8(15)16/h1-4H,5H2,(H,14,17)(H,15,16).
What are the key properties of 4-[(2,2-difluoro-3-iodopropanoyl)amino]benzoic acid?
4-[(2,2-difluoro-3-iodopropanoyl)amino]benzoic acid has a molecular weight of 355.08 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-difluoro-3-iodopropanoyl)amino]benzoic acid is sourced from PubChem (CID 14154841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).