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

C11H12F3N3O3 — CID 107478373

IUPAC6-amino-5-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-3H-1,3-benzoxazol-2-one
SMILESNc1cc2oc(=O)[nH]c2cc1N(CCO)CC(F)(F)F
InChIInChI=1S/C11H12F3N3O3/c12-11(13,14)5-17(1-2-18)8-4-7-9(3-6(8)15)20-10(19)16-7/h3-4,18H,1-2,5,15H2,(H,16,19)
InChIKeyIZFCOBHLTXABHK-UHFFFAOYSA-N
MW291.23 g/mol
LogP1.06
Rot. Bonds4

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

6-amino-5-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-3H-1,3-benzoxazol-2-one (PubChem CID 107478373) has the molecular formula C11H12F3N3O3 and a molecular weight of 291.23 g/mol. Its IUPAC name is 6-amino-5-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-amino-5-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-3H-1,3-benzoxazol-2-one
PubChem CID107478373
Molecular FormulaC11H12F3N3O3
Molecular Weight291.23 g/mol
Exact Mass291.08
IUPAC Name6-amino-5-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-3H-1,3-benzoxazol-2-one
SMILESNc1cc2oc(=O)[nH]c2cc1N(CCO)CC(F)(F)F
InChIInChI=1S/C11H12F3N3O3/c12-11(13,14)5-17(1-2-18)8-4-7-9(3-6(8)15)20-10(19)16-7/h3-4,18H,1-2,5,15H2,(H,16,19)
InChIKeyIZFCOBHLTXABHK-UHFFFAOYSA-N
XLogP1.06
TPSA95.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 51.06
H-Bond Donors ≤ 53
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-hydroxyethyl(2,2,2-trifluoroethyl)amino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-amino-5-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-3H-1,3-benzoxazol-2-one (CID 107478373) is 6-amino-5-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-amino-5-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-amino-5-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-3H-1,3-benzoxazol-2-one is Nc1cc2oc(=O)[nH]c2cc1N(CCO)CC(F)(F)F.
What is the InChIKey of 6-amino-5-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-3H-1,3-benzoxazol-2-one?
The InChIKey is IZFCOBHLTXABHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O3/c12-11(13,14)5-17(1-2-18)8-4-7-9(3-6(8)15)20-10(19)16-7/h3-4,18H,1-2,5,15H2,(H,16,19).
What are the key properties of 6-amino-5-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-3H-1,3-benzoxazol-2-one?
6-amino-5-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-3H-1,3-benzoxazol-2-one has a molecular weight of 291.23 g/mol, XLogP of 1.06, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 107478373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).