2-(2-amino-5-fluoro-4-iodoanilino)propane-1,3-diol

C9H12FIN2O2 — CID 66102489

IUPAC2-(2-amino-5-fluoro-4-iodoanilino)propane-1,3-diol
SMILESNc1cc(I)c(F)cc1NC(CO)CO
InChIInChI=1S/C9H12FIN2O2/c10-6-1-9(8(12)2-7(6)11)13-5(3-14)4-15/h1-2,5,13-15H,3-4,12H2
InChIKeyYELFUJAVKABXAB-UHFFFAOYSA-N
MW326.11 g/mol
LogP0.78
Rot. Bonds4

About 2-(2-amino-5-fluoro-4-iodoanilino)propane-1,3-diol

2-(2-amino-5-fluoro-4-iodoanilino)propane-1,3-diol (PubChem CID 66102489) has the molecular formula C9H12FIN2O2 and a molecular weight of 326.11 g/mol. Its IUPAC name is 2-(2-amino-5-fluoro-4-iodoanilino)propane-1,3-diol.

Molecular Properties

Compound Name2-(2-amino-5-fluoro-4-iodoanilino)propane-1,3-diol
PubChem CID66102489
Molecular FormulaC9H12FIN2O2
Molecular Weight326.11 g/mol
Exact Mass325.99
IUPAC Name2-(2-amino-5-fluoro-4-iodoanilino)propane-1,3-diol
SMILESNc1cc(I)c(F)cc1NC(CO)CO
InChIInChI=1S/C9H12FIN2O2/c10-6-1-9(8(12)2-7(6)11)13-5(3-14)4-15/h1-2,5,13-15H,3-4,12H2
InChIKeyYELFUJAVKABXAB-UHFFFAOYSA-N
XLogP0.78
TPSA78.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.11
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-fluoro-4-iodoanilino)propane-1,3-diol?
The IUPAC name of 2-(2-amino-5-fluoro-4-iodoanilino)propane-1,3-diol (CID 66102489) is 2-(2-amino-5-fluoro-4-iodoanilino)propane-1,3-diol.
What is the SMILES notation for 2-(2-amino-5-fluoro-4-iodoanilino)propane-1,3-diol?
The canonical SMILES for 2-(2-amino-5-fluoro-4-iodoanilino)propane-1,3-diol is Nc1cc(I)c(F)cc1NC(CO)CO.
What is the InChIKey of 2-(2-amino-5-fluoro-4-iodoanilino)propane-1,3-diol?
The InChIKey is YELFUJAVKABXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FIN2O2/c10-6-1-9(8(12)2-7(6)11)13-5(3-14)4-15/h1-2,5,13-15H,3-4,12H2.
What are the key properties of 2-(2-amino-5-fluoro-4-iodoanilino)propane-1,3-diol?
2-(2-amino-5-fluoro-4-iodoanilino)propane-1,3-diol has a molecular weight of 326.11 g/mol, XLogP of 0.78, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-fluoro-4-iodoanilino)propane-1,3-diol is sourced from PubChem (CID 66102489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).