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

C9H8F3N3O2 — CID 115425054

IUPAC6-amino-5-(2,2,2-trifluoroethylamino)-3H-1,3-benzoxazol-2-one
SMILESNc1cc2oc(=O)[nH]c2cc1NCC(F)(F)F
InChIInChI=1S/C9H8F3N3O2/c10-9(11,12)3-14-5-2-6-7(1-4(5)13)17-8(16)15-6/h1-2,14H,3,13H2,(H,15,16)
InChIKeyPFRHKCSKUKSITH-UHFFFAOYSA-N
MW247.18 g/mol
LogP1.68
Rot. Bonds2

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

6-amino-5-(2,2,2-trifluoroethylamino)-3H-1,3-benzoxazol-2-one (PubChem CID 115425054) has the molecular formula C9H8F3N3O2 and a molecular weight of 247.18 g/mol. Its IUPAC name is 6-amino-5-(2,2,2-trifluoroethylamino)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-amino-5-(2,2,2-trifluoroethylamino)-3H-1,3-benzoxazol-2-one
PubChem CID115425054
Molecular FormulaC9H8F3N3O2
Molecular Weight247.18 g/mol
Exact Mass247.06
IUPAC Name6-amino-5-(2,2,2-trifluoroethylamino)-3H-1,3-benzoxazol-2-one
SMILESNc1cc2oc(=O)[nH]c2cc1NCC(F)(F)F
InChIInChI=1S/C9H8F3N3O2/c10-9(11,12)3-14-5-2-6-7(1-4(5)13)17-8(16)15-6/h1-2,14H,3,13H2,(H,15,16)
InChIKeyPFRHKCSKUKSITH-UHFFFAOYSA-N
XLogP1.68
TPSA84.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.18
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(2,2,2-trifluoroethylamino)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-amino-5-(2,2,2-trifluoroethylamino)-3H-1,3-benzoxazol-2-one (CID 115425054) is 6-amino-5-(2,2,2-trifluoroethylamino)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-amino-5-(2,2,2-trifluoroethylamino)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-amino-5-(2,2,2-trifluoroethylamino)-3H-1,3-benzoxazol-2-one is Nc1cc2oc(=O)[nH]c2cc1NCC(F)(F)F.
What is the InChIKey of 6-amino-5-(2,2,2-trifluoroethylamino)-3H-1,3-benzoxazol-2-one?
The InChIKey is PFRHKCSKUKSITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N3O2/c10-9(11,12)3-14-5-2-6-7(1-4(5)13)17-8(16)15-6/h1-2,14H,3,13H2,(H,15,16).
What are the key properties of 6-amino-5-(2,2,2-trifluoroethylamino)-3H-1,3-benzoxazol-2-one?
6-amino-5-(2,2,2-trifluoroethylamino)-3H-1,3-benzoxazol-2-one has a molecular weight of 247.18 g/mol, XLogP of 1.68, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-(2,2,2-trifluoroethylamino)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 115425054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).