2-N-(4-bromo-2-fluorophenyl)-1,3-benzoxazole-2,4-diamine

C13H9BrFN3O — CID 79890393

IUPAC2-N-(4-bromo-2-fluorophenyl)-1,3-benzoxazole-2,4-diamine
SMILESNc1cccc2oc(Nc3ccc(Br)cc3F)nc12
InChIInChI=1S/C13H9BrFN3O/c14-7-4-5-10(8(15)6-7)17-13-18-12-9(16)2-1-3-11(12)19-13/h1-6H,16H2,(H,17,18)
InChIKeyJEWSTWFGZCCQFT-UHFFFAOYSA-N
MW322.14 g/mol
LogP4.06
Rot. Bonds2

About 2-N-(4-bromo-2-fluorophenyl)-1,3-benzoxazole-2,4-diamine

2-N-(4-bromo-2-fluorophenyl)-1,3-benzoxazole-2,4-diamine (PubChem CID 79890393) has the molecular formula C13H9BrFN3O and a molecular weight of 322.14 g/mol. Its IUPAC name is 2-N-(4-bromo-2-fluorophenyl)-1,3-benzoxazole-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-bromo-2-fluorophenyl)-1,3-benzoxazole-2,4-diamine
PubChem CID79890393
Molecular FormulaC13H9BrFN3O
Molecular Weight322.14 g/mol
Exact Mass320.99
IUPAC Name2-N-(4-bromo-2-fluorophenyl)-1,3-benzoxazole-2,4-diamine
SMILESNc1cccc2oc(Nc3ccc(Br)cc3F)nc12
InChIInChI=1S/C13H9BrFN3O/c14-7-4-5-10(8(15)6-7)17-13-18-12-9(16)2-1-3-11(12)19-13/h1-6H,16H2,(H,17,18)
InChIKeyJEWSTWFGZCCQFT-UHFFFAOYSA-N
XLogP4.06
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.14
LogP ≤ 54.06
H-Bond Donors ≤ 52
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-N-(4-bromo-2-fluorophenyl)-1,3-benzoxazole-2,4-diamine?
The IUPAC name of 2-N-(4-bromo-2-fluorophenyl)-1,3-benzoxazole-2,4-diamine (CID 79890393) is 2-N-(4-bromo-2-fluorophenyl)-1,3-benzoxazole-2,4-diamine.
What is the SMILES notation for 2-N-(4-bromo-2-fluorophenyl)-1,3-benzoxazole-2,4-diamine?
The canonical SMILES for 2-N-(4-bromo-2-fluorophenyl)-1,3-benzoxazole-2,4-diamine is Nc1cccc2oc(Nc3ccc(Br)cc3F)nc12.
What is the InChIKey of 2-N-(4-bromo-2-fluorophenyl)-1,3-benzoxazole-2,4-diamine?
The InChIKey is JEWSTWFGZCCQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFN3O/c14-7-4-5-10(8(15)6-7)17-13-18-12-9(16)2-1-3-11(12)19-13/h1-6H,16H2,(H,17,18).
What are the key properties of 2-N-(4-bromo-2-fluorophenyl)-1,3-benzoxazole-2,4-diamine?
2-N-(4-bromo-2-fluorophenyl)-1,3-benzoxazole-2,4-diamine has a molecular weight of 322.14 g/mol, XLogP of 4.06, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-bromo-2-fluorophenyl)-1,3-benzoxazole-2,4-diamine is sourced from PubChem (CID 79890393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).