2-(4-fluoro-2-iodophenyl)-1,3-benzoxazol-6-amine

C13H8FIN2O — CID 114029281

IUPAC2-(4-fluoro-2-iodophenyl)-1,3-benzoxazol-6-amine
SMILESNc1ccc2nc(-c3ccc(F)cc3I)oc2c1
InChIInChI=1S/C13H8FIN2O/c14-7-1-3-9(10(15)5-7)13-17-11-4-2-8(16)6-12(11)18-13/h1-6H,16H2
InChIKeyWUUFIAPXGUVBSX-UHFFFAOYSA-N
MW354.12 g/mol
LogP3.82
Rot. Bonds1

About 2-(4-fluoro-2-iodophenyl)-1,3-benzoxazol-6-amine

2-(4-fluoro-2-iodophenyl)-1,3-benzoxazol-6-amine (PubChem CID 114029281) has the molecular formula C13H8FIN2O and a molecular weight of 354.12 g/mol. Its IUPAC name is 2-(4-fluoro-2-iodophenyl)-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name2-(4-fluoro-2-iodophenyl)-1,3-benzoxazol-6-amine
PubChem CID114029281
Molecular FormulaC13H8FIN2O
Molecular Weight354.12 g/mol
Exact Mass353.97
IUPAC Name2-(4-fluoro-2-iodophenyl)-1,3-benzoxazol-6-amine
SMILESNc1ccc2nc(-c3ccc(F)cc3I)oc2c1
InChIInChI=1S/C13H8FIN2O/c14-7-1-3-9(10(15)5-7)13-17-11-4-2-8(16)6-12(11)18-13/h1-6H,16H2
InChIKeyWUUFIAPXGUVBSX-UHFFFAOYSA-N
XLogP3.82
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.12
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-fluoro-2-iodophenyl)-1,3-benzoxazol-6-amine?
The IUPAC name of 2-(4-fluoro-2-iodophenyl)-1,3-benzoxazol-6-amine (CID 114029281) is 2-(4-fluoro-2-iodophenyl)-1,3-benzoxazol-6-amine.
What is the SMILES notation for 2-(4-fluoro-2-iodophenyl)-1,3-benzoxazol-6-amine?
The canonical SMILES for 2-(4-fluoro-2-iodophenyl)-1,3-benzoxazol-6-amine is Nc1ccc2nc(-c3ccc(F)cc3I)oc2c1.
What is the InChIKey of 2-(4-fluoro-2-iodophenyl)-1,3-benzoxazol-6-amine?
The InChIKey is WUUFIAPXGUVBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FIN2O/c14-7-1-3-9(10(15)5-7)13-17-11-4-2-8(16)6-12(11)18-13/h1-6H,16H2.
What are the key properties of 2-(4-fluoro-2-iodophenyl)-1,3-benzoxazol-6-amine?
2-(4-fluoro-2-iodophenyl)-1,3-benzoxazol-6-amine has a molecular weight of 354.12 g/mol, XLogP of 3.82, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2-iodophenyl)-1,3-benzoxazol-6-amine is sourced from PubChem (CID 114029281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).