6-amino-5-(2,5-difluoroanilino)-3H-1,3-benzoxazol-2-one

C13H9F2N3O2 — CID 115425095

IUPAC6-amino-5-(2,5-difluoroanilino)-3H-1,3-benzoxazol-2-one
SMILESNc1cc2oc(=O)[nH]c2cc1Nc1cc(F)ccc1F
InChIInChI=1S/C13H9F2N3O2/c14-6-1-2-7(15)9(3-6)17-10-5-11-12(4-8(10)16)20-13(19)18-11/h1-5,17H,16H2,(H,18,19)
InChIKeyGJQIZJAVLHZXOP-UHFFFAOYSA-N
MW277.23 g/mol
LogP2.73
Rot. Bonds2

About 6-amino-5-(2,5-difluoroanilino)-3H-1,3-benzoxazol-2-one

6-amino-5-(2,5-difluoroanilino)-3H-1,3-benzoxazol-2-one (PubChem CID 115425095) has the molecular formula C13H9F2N3O2 and a molecular weight of 277.23 g/mol. Its IUPAC name is 6-amino-5-(2,5-difluoroanilino)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-amino-5-(2,5-difluoroanilino)-3H-1,3-benzoxazol-2-one
PubChem CID115425095
Molecular FormulaC13H9F2N3O2
Molecular Weight277.23 g/mol
Exact Mass277.07
IUPAC Name6-amino-5-(2,5-difluoroanilino)-3H-1,3-benzoxazol-2-one
SMILESNc1cc2oc(=O)[nH]c2cc1Nc1cc(F)ccc1F
InChIInChI=1S/C13H9F2N3O2/c14-6-1-2-7(15)9(3-6)17-10-5-11-12(4-8(10)16)20-13(19)18-11/h1-5,17H,16H2,(H,18,19)
InChIKeyGJQIZJAVLHZXOP-UHFFFAOYSA-N
XLogP2.73
TPSA84.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.23
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-amino-5-(2,5-difluoroanilino)-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

6-amino-5-(3,4-difluoroanilino)-3H-1,3-benzoxazol-2-one
CID 115425107
6-amino-5-(2-bromo-4-chloroanilino)-3H-1,3-benzoxazol-2-one
CID 115425809
6-amino-5-(3-fluoro-5-methylanilino)-3H-1,3-benzoxazol-2-one
CID 115425745
6-(2-amino-4-fluoroanilino)-3H-1,3-benzoxazol-2-one
CID 115124725
6-amino-5-[(3-fluorophenyl)methylamino]-3H-1,3-benzoxazol-2-one
CID 115425072
6-amino-5-(2,4-difluorophenoxy)-3H-1,3-benzoxazol-2-one
CID 115425857
6-amino-5-(4-ethoxyanilino)-3H-1,3-benzoxazol-2-one
CID 115425085
6-amino-5-(4-fluorophenyl)sulfanyl-3H-1,3-benzoxazol-2-one
CID 115426026
6-amino-5-(oxan-4-ylamino)-3H-1,3-benzoxazol-2-one
CID 115425229
6-amino-5-[3-(dimethylamino)anilino]-3H-1,3-benzoxazol-2-one
CID 115425824
6-amino-5-(3-bromo-5-methylanilino)-3H-1,3-benzoxazol-2-one
CID 107581836
2-[(6-amino-2-oxo-3H-1,3-benzoxazol-5-yl)amino]acetic acid
CID 115425524

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-(2,5-difluoroanilino)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-amino-5-(2,5-difluoroanilino)-3H-1,3-benzoxazol-2-one (CID 115425095) is 6-amino-5-(2,5-difluoroanilino)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-amino-5-(2,5-difluoroanilino)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-amino-5-(2,5-difluoroanilino)-3H-1,3-benzoxazol-2-one is Nc1cc2oc(=O)[nH]c2cc1Nc1cc(F)ccc1F.
What is the InChIKey of 6-amino-5-(2,5-difluoroanilino)-3H-1,3-benzoxazol-2-one?
The InChIKey is GJQIZJAVLHZXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2N3O2/c14-6-1-2-7(15)9(3-6)17-10-5-11-12(4-8(10)16)20-13(19)18-11/h1-5,17H,16H2,(H,18,19).
What are the key properties of 6-amino-5-(2,5-difluoroanilino)-3H-1,3-benzoxazol-2-one?
6-amino-5-(2,5-difluoroanilino)-3H-1,3-benzoxazol-2-one has a molecular weight of 277.23 g/mol, XLogP of 2.73, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-(2,5-difluoroanilino)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 115425095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).