2-(5-fluoro-2-pyridinyl)-1,3-benzoxazol-4-amine

C12H8FN3O — CID 104638623

IUPAC2-(5-fluoro-2-pyridinyl)-1,3-benzoxazol-4-amine
SMILESNc1cccc2oc(-c3ccc(F)cn3)nc12
InChIInChI=1S/C12H8FN3O/c13-7-4-5-9(15-6-7)12-16-11-8(14)2-1-3-10(11)17-12/h1-6H,14H2
InChIKeyDJHPMBFOFWOZOO-UHFFFAOYSA-N
MW229.21 g/mol
LogP2.61
Rot. Bonds1

About 2-(5-fluoro-2-pyridinyl)-1,3-benzoxazol-4-amine

2-(5-fluoro-2-pyridinyl)-1,3-benzoxazol-4-amine (PubChem CID 104638623) has the molecular formula C12H8FN3O and a molecular weight of 229.21 g/mol. Its IUPAC name is 2-(5-fluoro-2-pyridinyl)-1,3-benzoxazol-4-amine.

Molecular Properties

Compound Name2-(5-fluoro-2-pyridinyl)-1,3-benzoxazol-4-amine
PubChem CID104638623
Molecular FormulaC12H8FN3O
Molecular Weight229.21 g/mol
Exact Mass229.07
IUPAC Name2-(5-fluoro-2-pyridinyl)-1,3-benzoxazol-4-amine
SMILESNc1cccc2oc(-c3ccc(F)cn3)nc12
InChIInChI=1S/C12H8FN3O/c13-7-4-5-9(15-6-7)12-16-11-8(14)2-1-3-10(11)17-12/h1-6H,14H2
InChIKeyDJHPMBFOFWOZOO-UHFFFAOYSA-N
XLogP2.61
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.21
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2-pyridinyl)-1,3-benzoxazol-4-amine?
The IUPAC name of 2-(5-fluoro-2-pyridinyl)-1,3-benzoxazol-4-amine (CID 104638623) is 2-(5-fluoro-2-pyridinyl)-1,3-benzoxazol-4-amine.
What is the SMILES notation for 2-(5-fluoro-2-pyridinyl)-1,3-benzoxazol-4-amine?
The canonical SMILES for 2-(5-fluoro-2-pyridinyl)-1,3-benzoxazol-4-amine is Nc1cccc2oc(-c3ccc(F)cn3)nc12.
What is the InChIKey of 2-(5-fluoro-2-pyridinyl)-1,3-benzoxazol-4-amine?
The InChIKey is DJHPMBFOFWOZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FN3O/c13-7-4-5-9(15-6-7)12-16-11-8(14)2-1-3-10(11)17-12/h1-6H,14H2.
What are the key properties of 2-(5-fluoro-2-pyridinyl)-1,3-benzoxazol-4-amine?
2-(5-fluoro-2-pyridinyl)-1,3-benzoxazol-4-amine has a molecular weight of 229.21 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2-pyridinyl)-1,3-benzoxazol-4-amine is sourced from PubChem (CID 104638623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).