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

C10H9F4N3O2 — CID 106289856

IUPAC6-amino-5-(2,2,3,3-tetrafluoropropylamino)-3H-1,3-benzoxazol-2-one
SMILESNc1cc2oc(=O)[nH]c2cc1NCC(F)(F)C(F)F
InChIInChI=1S/C10H9F4N3O2/c11-8(12)10(13,14)3-16-5-2-6-7(1-4(5)15)19-9(18)17-6/h1-2,8,16H,3,15H2,(H,17,18)
InChIKeyGACCSATXFMXGMI-UHFFFAOYSA-N
MW279.19 g/mol
LogP2.02
Rot. Bonds4

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

6-amino-5-(2,2,3,3-tetrafluoropropylamino)-3H-1,3-benzoxazol-2-one (PubChem CID 106289856) has the molecular formula C10H9F4N3O2 and a molecular weight of 279.19 g/mol. Its IUPAC name is 6-amino-5-(2,2,3,3-tetrafluoropropylamino)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-amino-5-(2,2,3,3-tetrafluoropropylamino)-3H-1,3-benzoxazol-2-one
PubChem CID106289856
Molecular FormulaC10H9F4N3O2
Molecular Weight279.19 g/mol
Exact Mass279.06
IUPAC Name6-amino-5-(2,2,3,3-tetrafluoropropylamino)-3H-1,3-benzoxazol-2-one
SMILESNc1cc2oc(=O)[nH]c2cc1NCC(F)(F)C(F)F
InChIInChI=1S/C10H9F4N3O2/c11-8(12)10(13,14)3-16-5-2-6-7(1-4(5)15)19-9(18)17-6/h1-2,8,16H,3,15H2,(H,17,18)
InChIKeyGACCSATXFMXGMI-UHFFFAOYSA-N
XLogP2.02
TPSA84.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.19
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-(2,2,3,3-tetrafluoropropylamino)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-amino-5-(2,2,3,3-tetrafluoropropylamino)-3H-1,3-benzoxazol-2-one (CID 106289856) is 6-amino-5-(2,2,3,3-tetrafluoropropylamino)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-amino-5-(2,2,3,3-tetrafluoropropylamino)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-amino-5-(2,2,3,3-tetrafluoropropylamino)-3H-1,3-benzoxazol-2-one is Nc1cc2oc(=O)[nH]c2cc1NCC(F)(F)C(F)F.
What is the InChIKey of 6-amino-5-(2,2,3,3-tetrafluoropropylamino)-3H-1,3-benzoxazol-2-one?
The InChIKey is GACCSATXFMXGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F4N3O2/c11-8(12)10(13,14)3-16-5-2-6-7(1-4(5)15)19-9(18)17-6/h1-2,8,16H,3,15H2,(H,17,18).
What are the key properties of 6-amino-5-(2,2,3,3-tetrafluoropropylamino)-3H-1,3-benzoxazol-2-one?
6-amino-5-(2,2,3,3-tetrafluoropropylamino)-3H-1,3-benzoxazol-2-one has a molecular weight of 279.19 g/mol, XLogP of 2.02, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-(2,2,3,3-tetrafluoropropylamino)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 106289856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).