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

C10H10F3N3O2 — CID 113307418

IUPAC6-amino-5-(3,3,3-trifluoropropylamino)-3H-1,3-benzoxazol-2-one
SMILESNc1cc2oc(=O)[nH]c2cc1NCCC(F)(F)F
InChIInChI=1S/C10H10F3N3O2/c11-10(12,13)1-2-15-6-4-7-8(3-5(6)14)18-9(17)16-7/h3-4,15H,1-2,14H2,(H,16,17)
InChIKeyRMJHZRYAQAAXHX-UHFFFAOYSA-N
MW261.20 g/mol
LogP2.07
Rot. Bonds3

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

6-amino-5-(3,3,3-trifluoropropylamino)-3H-1,3-benzoxazol-2-one (PubChem CID 113307418) has the molecular formula C10H10F3N3O2 and a molecular weight of 261.20 g/mol. Its IUPAC name is 6-amino-5-(3,3,3-trifluoropropylamino)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-amino-5-(3,3,3-trifluoropropylamino)-3H-1,3-benzoxazol-2-one
PubChem CID113307418
Molecular FormulaC10H10F3N3O2
Molecular Weight261.20 g/mol
Exact Mass261.07
IUPAC Name6-amino-5-(3,3,3-trifluoropropylamino)-3H-1,3-benzoxazol-2-one
SMILESNc1cc2oc(=O)[nH]c2cc1NCCC(F)(F)F
InChIInChI=1S/C10H10F3N3O2/c11-10(12,13)1-2-15-6-4-7-8(3-5(6)14)18-9(17)16-7/h3-4,15H,1-2,14H2,(H,16,17)
InChIKeyRMJHZRYAQAAXHX-UHFFFAOYSA-N
XLogP2.07
TPSA84.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.20
LogP ≤ 52.07
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-(3,3,3-trifluoropropylamino)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-amino-5-(3,3,3-trifluoropropylamino)-3H-1,3-benzoxazol-2-one (CID 113307418) is 6-amino-5-(3,3,3-trifluoropropylamino)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-amino-5-(3,3,3-trifluoropropylamino)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-amino-5-(3,3,3-trifluoropropylamino)-3H-1,3-benzoxazol-2-one is Nc1cc2oc(=O)[nH]c2cc1NCCC(F)(F)F.
What is the InChIKey of 6-amino-5-(3,3,3-trifluoropropylamino)-3H-1,3-benzoxazol-2-one?
The InChIKey is RMJHZRYAQAAXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3O2/c11-10(12,13)1-2-15-6-4-7-8(3-5(6)14)18-9(17)16-7/h3-4,15H,1-2,14H2,(H,16,17).
What are the key properties of 6-amino-5-(3,3,3-trifluoropropylamino)-3H-1,3-benzoxazol-2-one?
6-amino-5-(3,3,3-trifluoropropylamino)-3H-1,3-benzoxazol-2-one has a molecular weight of 261.20 g/mol, XLogP of 2.07, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-(3,3,3-trifluoropropylamino)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 113307418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).