2-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]-1,3-benzoxazol-6-amine

C11H11F3N2O3S — CID 61490672

IUPAC2-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]-1,3-benzoxazol-6-amine
SMILESNc1ccc2nc(S(=O)CCOCC(F)(F)F)oc2c1
InChIInChI=1S/C11H11F3N2O3S/c12-11(13,14)6-18-3-4-20(17)10-16-8-2-1-7(15)5-9(8)19-10/h1-2,5H,3-4,6,15H2
InChIKeyONXCBELUUCSYNW-UHFFFAOYSA-N
MW308.28 g/mol
LogP2.10
Rot. Bonds5

About 2-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]-1,3-benzoxazol-6-amine

2-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]-1,3-benzoxazol-6-amine (PubChem CID 61490672) has the molecular formula C11H11F3N2O3S and a molecular weight of 308.28 g/mol. Its IUPAC name is 2-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name2-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]-1,3-benzoxazol-6-amine
PubChem CID61490672
Molecular FormulaC11H11F3N2O3S
Molecular Weight308.28 g/mol
Exact Mass308.04
IUPAC Name2-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]-1,3-benzoxazol-6-amine
SMILESNc1ccc2nc(S(=O)CCOCC(F)(F)F)oc2c1
InChIInChI=1S/C11H11F3N2O3S/c12-11(13,14)6-18-3-4-20(17)10-16-8-2-1-7(15)5-9(8)19-10/h1-2,5H,3-4,6,15H2
InChIKeyONXCBELUUCSYNW-UHFFFAOYSA-N
XLogP2.10
TPSA78.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.28
LogP ≤ 52.10
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 2-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]-1,3-benzoxazol-6-amine?
The IUPAC name of 2-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]-1,3-benzoxazol-6-amine (CID 61490672) is 2-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]-1,3-benzoxazol-6-amine.
What is the SMILES notation for 2-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]-1,3-benzoxazol-6-amine?
The canonical SMILES for 2-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]-1,3-benzoxazol-6-amine is Nc1ccc2nc(S(=O)CCOCC(F)(F)F)oc2c1.
What is the InChIKey of 2-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]-1,3-benzoxazol-6-amine?
The InChIKey is ONXCBELUUCSYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O3S/c12-11(13,14)6-18-3-4-20(17)10-16-8-2-1-7(15)5-9(8)19-10/h1-2,5H,3-4,6,15H2.
What are the key properties of 2-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]-1,3-benzoxazol-6-amine?
2-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]-1,3-benzoxazol-6-amine has a molecular weight of 308.28 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]-1,3-benzoxazol-6-amine is sourced from PubChem (CID 61490672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).