6-amino-5-[(2,2-difluoro-3-hydroxypropyl)amino]-3H-1,3-benzoxazol-2-one

C10H11F2N3O3 — CID 114152939

IUPAC6-amino-5-[(2,2-difluoro-3-hydroxypropyl)amino]-3H-1,3-benzoxazol-2-one
SMILESNc1cc2oc(=O)[nH]c2cc1NCC(F)(F)CO
InChIInChI=1S/C10H11F2N3O3/c11-10(12,4-16)3-14-6-2-7-8(1-5(6)13)18-9(17)15-7/h1-2,14,16H,3-4,13H2,(H,15,17)
InChIKeyICHOZBYYTXKIMW-UHFFFAOYSA-N
MW259.21 g/mol
LogP0.74
Rot. Bonds4

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

6-amino-5-[(2,2-difluoro-3-hydroxypropyl)amino]-3H-1,3-benzoxazol-2-one (PubChem CID 114152939) has the molecular formula C10H11F2N3O3 and a molecular weight of 259.21 g/mol. Its IUPAC name is 6-amino-5-[(2,2-difluoro-3-hydroxypropyl)amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-amino-5-[(2,2-difluoro-3-hydroxypropyl)amino]-3H-1,3-benzoxazol-2-one
PubChem CID114152939
Molecular FormulaC10H11F2N3O3
Molecular Weight259.21 g/mol
Exact Mass259.08
IUPAC Name6-amino-5-[(2,2-difluoro-3-hydroxypropyl)amino]-3H-1,3-benzoxazol-2-one
SMILESNc1cc2oc(=O)[nH]c2cc1NCC(F)(F)CO
InChIInChI=1S/C10H11F2N3O3/c11-10(12,4-16)3-14-6-2-7-8(1-5(6)13)18-9(17)15-7/h1-2,14,16H,3-4,13H2,(H,15,17)
InChIKeyICHOZBYYTXKIMW-UHFFFAOYSA-N
XLogP0.74
TPSA104.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.21
LogP ≤ 50.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[(2,2-difluoro-3-hydroxypropyl)amino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-amino-5-[(2,2-difluoro-3-hydroxypropyl)amino]-3H-1,3-benzoxazol-2-one (CID 114152939) is 6-amino-5-[(2,2-difluoro-3-hydroxypropyl)amino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-amino-5-[(2,2-difluoro-3-hydroxypropyl)amino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-amino-5-[(2,2-difluoro-3-hydroxypropyl)amino]-3H-1,3-benzoxazol-2-one is Nc1cc2oc(=O)[nH]c2cc1NCC(F)(F)CO.
What is the InChIKey of 6-amino-5-[(2,2-difluoro-3-hydroxypropyl)amino]-3H-1,3-benzoxazol-2-one?
The InChIKey is ICHOZBYYTXKIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2N3O3/c11-10(12,4-16)3-14-6-2-7-8(1-5(6)13)18-9(17)15-7/h1-2,14,16H,3-4,13H2,(H,15,17).
What are the key properties of 6-amino-5-[(2,2-difluoro-3-hydroxypropyl)amino]-3H-1,3-benzoxazol-2-one?
6-amino-5-[(2,2-difluoro-3-hydroxypropyl)amino]-3H-1,3-benzoxazol-2-one has a molecular weight of 259.21 g/mol, XLogP of 0.74, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[(2,2-difluoro-3-hydroxypropyl)amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 114152939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).