6-amino-3-[3-(2,2,2-trifluoroethoxy)propyl]-1,3-benzoxazol-2-one

C12H13F3N2O3 — CID 61491421

IUPAC6-amino-3-[3-(2,2,2-trifluoroethoxy)propyl]-1,3-benzoxazol-2-one
SMILESNc1ccc2c(c1)oc(=O)n2CCCOCC(F)(F)F
InChIInChI=1S/C12H13F3N2O3/c13-12(14,15)7-19-5-1-4-17-9-3-2-8(16)6-10(9)20-11(17)18/h2-3,6H,1,4-5,7,16H2
InChIKeyAZESDVGHQLUXJX-UHFFFAOYSA-N
MW290.24 g/mol
LogP2.15
Rot. Bonds5

About 6-amino-3-[3-(2,2,2-trifluoroethoxy)propyl]-1,3-benzoxazol-2-one

6-amino-3-[3-(2,2,2-trifluoroethoxy)propyl]-1,3-benzoxazol-2-one (PubChem CID 61491421) has the molecular formula C12H13F3N2O3 and a molecular weight of 290.24 g/mol. Its IUPAC name is 6-amino-3-[3-(2,2,2-trifluoroethoxy)propyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-amino-3-[3-(2,2,2-trifluoroethoxy)propyl]-1,3-benzoxazol-2-one
PubChem CID61491421
Molecular FormulaC12H13F3N2O3
Molecular Weight290.24 g/mol
Exact Mass290.09
IUPAC Name6-amino-3-[3-(2,2,2-trifluoroethoxy)propyl]-1,3-benzoxazol-2-one
SMILESNc1ccc2c(c1)oc(=O)n2CCCOCC(F)(F)F
InChIInChI=1S/C12H13F3N2O3/c13-12(14,15)7-19-5-1-4-17-9-3-2-8(16)6-10(9)20-11(17)18/h2-3,6H,1,4-5,7,16H2
InChIKeyAZESDVGHQLUXJX-UHFFFAOYSA-N
XLogP2.15
TPSA70.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-[3-(2,2,2-trifluoroethoxy)propyl]-1,3-benzoxazol-2-one?
The IUPAC name of 6-amino-3-[3-(2,2,2-trifluoroethoxy)propyl]-1,3-benzoxazol-2-one (CID 61491421) is 6-amino-3-[3-(2,2,2-trifluoroethoxy)propyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-amino-3-[3-(2,2,2-trifluoroethoxy)propyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 6-amino-3-[3-(2,2,2-trifluoroethoxy)propyl]-1,3-benzoxazol-2-one is Nc1ccc2c(c1)oc(=O)n2CCCOCC(F)(F)F.
What is the InChIKey of 6-amino-3-[3-(2,2,2-trifluoroethoxy)propyl]-1,3-benzoxazol-2-one?
The InChIKey is AZESDVGHQLUXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O3/c13-12(14,15)7-19-5-1-4-17-9-3-2-8(16)6-10(9)20-11(17)18/h2-3,6H,1,4-5,7,16H2.
What are the key properties of 6-amino-3-[3-(2,2,2-trifluoroethoxy)propyl]-1,3-benzoxazol-2-one?
6-amino-3-[3-(2,2,2-trifluoroethoxy)propyl]-1,3-benzoxazol-2-one has a molecular weight of 290.24 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-[3-(2,2,2-trifluoroethoxy)propyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 61491421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).