6-amino-5-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3H-1,3-benzoxazol-2-one

C11H13F2N3O3 — CID 107478207

IUPAC6-amino-5-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3H-1,3-benzoxazol-2-one
SMILESNc1cc2oc(=O)[nH]c2cc1N(CCO)CC(F)F
InChIInChI=1S/C11H13F2N3O3/c12-10(13)5-16(1-2-17)8-4-7-9(3-6(8)14)19-11(18)15-7/h3-4,10,17H,1-2,5,14H2,(H,15,18)
InChIKeyPWLZXBMURCGXDY-UHFFFAOYSA-N
MW273.24 g/mol
LogP0.77
Rot. Bonds5

About 6-amino-5-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3H-1,3-benzoxazol-2-one

6-amino-5-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3H-1,3-benzoxazol-2-one (PubChem CID 107478207) has the molecular formula C11H13F2N3O3 and a molecular weight of 273.24 g/mol. Its IUPAC name is 6-amino-5-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-amino-5-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3H-1,3-benzoxazol-2-one
PubChem CID107478207
Molecular FormulaC11H13F2N3O3
Molecular Weight273.24 g/mol
Exact Mass273.09
IUPAC Name6-amino-5-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3H-1,3-benzoxazol-2-one
SMILESNc1cc2oc(=O)[nH]c2cc1N(CCO)CC(F)F
InChIInChI=1S/C11H13F2N3O3/c12-10(13)5-16(1-2-17)8-4-7-9(3-6(8)14)19-11(18)15-7/h3-4,10,17H,1-2,5,14H2,(H,15,18)
InChIKeyPWLZXBMURCGXDY-UHFFFAOYSA-N
XLogP0.77
TPSA95.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-amino-5-[2,2-difluoroethyl(2-hydroxyethyl)amino]-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

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-amino-5-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3H-1,3-benzoxazol-2-one (CID 107478207) is 6-amino-5-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-amino-5-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-amino-5-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3H-1,3-benzoxazol-2-one is Nc1cc2oc(=O)[nH]c2cc1N(CCO)CC(F)F.
What is the InChIKey of 6-amino-5-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3H-1,3-benzoxazol-2-one?
The InChIKey is PWLZXBMURCGXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N3O3/c12-10(13)5-16(1-2-17)8-4-7-9(3-6(8)14)19-11(18)15-7/h3-4,10,17H,1-2,5,14H2,(H,15,18).
What are the key properties of 6-amino-5-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3H-1,3-benzoxazol-2-one?
6-amino-5-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3H-1,3-benzoxazol-2-one has a molecular weight of 273.24 g/mol, XLogP of 0.77, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 107478207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).