6-(2-amino-4-fluoroanilino)-3H-1,3-benzoxazol-2-one

C13H10FN3O2 — CID 115124725

IUPAC6-(2-amino-4-fluoroanilino)-3H-1,3-benzoxazol-2-one
SMILESNc1cc(F)ccc1Nc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C13H10FN3O2/c14-7-1-3-10(9(15)5-7)16-8-2-4-11-12(6-8)19-13(18)17-11/h1-6,16H,15H2,(H,17,18)
InChIKeyCBHVBGGBUHOPGH-UHFFFAOYSA-N
MW259.24 g/mol
LogP2.59
Rot. Bonds2

About 6-(2-amino-4-fluoroanilino)-3H-1,3-benzoxazol-2-one

6-(2-amino-4-fluoroanilino)-3H-1,3-benzoxazol-2-one (PubChem CID 115124725) has the molecular formula C13H10FN3O2 and a molecular weight of 259.24 g/mol. Its IUPAC name is 6-(2-amino-4-fluoroanilino)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(2-amino-4-fluoroanilino)-3H-1,3-benzoxazol-2-one
PubChem CID115124725
Molecular FormulaC13H10FN3O2
Molecular Weight259.24 g/mol
Exact Mass259.08
IUPAC Name6-(2-amino-4-fluoroanilino)-3H-1,3-benzoxazol-2-one
SMILESNc1cc(F)ccc1Nc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C13H10FN3O2/c14-7-1-3-10(9(15)5-7)16-8-2-4-11-12(6-8)19-13(18)17-11/h1-6,16H,15H2,(H,17,18)
InChIKeyCBHVBGGBUHOPGH-UHFFFAOYSA-N
XLogP2.59
TPSA84.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.24
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-(2-amino-4-fluoroanilino)-3H-1,3-benzoxazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(2-amino-4-fluoroanilino)-1,3-dihydrobenzimidazol-2-one
CID 115124720
6-amino-5-(3,4-difluoroanilino)-3H-1,3-benzoxazol-2-one
CID 115425107
6-amino-5-(2,5-difluoroanilino)-3H-1,3-benzoxazol-2-one
CID 115425095
6-amino-5-(3-fluoro-4-methylanilino)-3H-1,3-benzoxazol-2-one
CID 115425126
6-amino-5-(3-fluoro-5-methylanilino)-3H-1,3-benzoxazol-2-one
CID 115425745
2-(4-fluorophenyl)-3-methyl-N-(2-oxo-3H-1,3-benzoxazol-6-yl)butanamide
CID 110619565
6-[amino-(4-fluorophenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 43140010
6-amino-5-(4-fluorophenyl)sulfanyl-3H-1,3-benzoxazol-2-one
CID 115426026
6-(sulfanylmethylamino)-3H-1,3-benzoxazol-2-one
CID 115227664
6-amino-5-(4-ethoxyanilino)-3H-1,3-benzoxazol-2-one
CID 115425085
2-(4-fluorophenoxy)-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide
CID 110662130
6-amino-5-[(3-fluorophenyl)methylamino]-3H-1,3-benzoxazol-2-one
CID 115425072

Frequently Asked Questions

What is the IUPAC name of 6-(2-amino-4-fluoroanilino)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-(2-amino-4-fluoroanilino)-3H-1,3-benzoxazol-2-one (CID 115124725) is 6-(2-amino-4-fluoroanilino)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(2-amino-4-fluoroanilino)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(2-amino-4-fluoroanilino)-3H-1,3-benzoxazol-2-one is Nc1cc(F)ccc1Nc1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 6-(2-amino-4-fluoroanilino)-3H-1,3-benzoxazol-2-one?
The InChIKey is CBHVBGGBUHOPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3O2/c14-7-1-3-10(9(15)5-7)16-8-2-4-11-12(6-8)19-13(18)17-11/h1-6,16H,15H2,(H,17,18).
What are the key properties of 6-(2-amino-4-fluoroanilino)-3H-1,3-benzoxazol-2-one?
6-(2-amino-4-fluoroanilino)-3H-1,3-benzoxazol-2-one has a molecular weight of 259.24 g/mol, XLogP of 2.59, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-amino-4-fluoroanilino)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 115124725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).